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molecular formula C12H15N3O2S B1528130 Albendazole-D3 CAS No. 1353867-92-1

Albendazole-D3

Cat. No. B1528130
M. Wt: 268.35 g/mol
InChI Key: HXHWSAZORRCQMX-BMSJAHLVSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US08912225B2

Procedure details

SKOV-3 human cystadenocarcinoma cell line, obtained from the American Type Culture Collection (ATCC Accession No. HTB 77) were grown in McCoy's 5a medium with 1.5 mM L-glutamine, 100 units/ml penicillin, and 100 μg/ml streptomycin, supplemented with 10% FCS. Cells were grown to confluence and harvested by trypsinization with 0.25 mg/ml trypsin/EDTA and suspended in the medium before plating. These were then seeded (2×105) on plastic 6-well Corning culture plates. Cultures were maintained in a 37° C. incubator in a humidified atmosphere of 95% O2/5% CO2. Twenty-four hours later, the medium was removed. Subconfluent cultures were washed three times with phosphate buffer followed by incubation for 6 hours with culture medium containing various concentrations of albendazole (0, 0.1, 0.25 and 1.0 μM) dissolved in 1% ethanol. After completion of the treatment period, medium from the wells were individually collected and analysed for the VEGF concentration using an enzyme-linked immunosorbant assay (ELISA) that detects soluble VEGF121 and VEGF165 isoforms (Quantikine R&D systems, Minneapolis, USA).
[Compound]
Name
5a
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
streptomycin
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Six

Identifiers

REACTION_CXSMILES
N[C@H]([C:8]([OH:10])=[O:9])CCC(=O)N.CC1(C)[S:16][C@@H:15]2[C@H:17](NC(CC3C=CC=CC=3)=O)[C:18](=O)N2[C@H]1C([O-])=O.[K+].C[C@@H]1O[C@@H](O[C@H:42]2[C@H:47](O)[C@@H:46](O)[C@H:45](NC(N)=N)[C@@H:44](O)[C@@H:43]2[NH:55][C:56]([NH2:58])=[NH:57])[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@@]1(O)C=O.[CH2:75](N(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O.O=O>>[CH3:18][CH2:17][CH2:15][S:16][C:47]1[CH:46]=[CH:45][C:44]2[N:58]=[C:56]([NH:57][C:8]([O:10][CH3:75])=[O:9])[NH:55][C:43]=2[CH:42]=1 |f:1.2|

Inputs

Step One
Name
5a
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
N[C@@H](CCC(N)=O)C(=O)O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC=3C=CC=CC3)C(=O)[O-])C.[K+]
Step Four
Name
streptomycin
Quantity
0 (± 1) mol
Type
reactant
Smiles
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Step Six
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
O=O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
SKOV-3 human cystadenocarcinoma cell line, obtained from the American Type Culture Collection (ATCC Accession No. HTB 77)
CUSTOM
Type
CUSTOM
Details
Twenty-four hours later, the medium was removed
WASH
Type
WASH
Details
Subconfluent cultures were washed three times with phosphate buffer
ADDITION
Type
ADDITION
Details
containing various
CONCENTRATION
Type
CONCENTRATION
Details
concentrations of albendazole (0, 0.1, 0.25 and 1.0 μM)
DISSOLUTION
Type
DISSOLUTION
Details
dissolved in 1% ethanol
CUSTOM
Type
CUSTOM
Details
After completion of the treatment period, medium from the wells were individually collected
CONCENTRATION
Type
CONCENTRATION
Details
analysed for the VEGF concentration

Outcomes

Product
Details
Reaction Time
6 h
Name
Type
Smiles
CCCSC=1C=CC2=C(C1)NC(=N2)NC(=O)OC

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US08912225B2

Procedure details

SKOV-3 human cystadenocarcinoma cell line, obtained from the American Type Culture Collection (ATCC Accession No. HTB 77) were grown in McCoy's 5a medium with 1.5 mM L-glutamine, 100 units/ml penicillin, and 100 μg/ml streptomycin, supplemented with 10% FCS. Cells were grown to confluence and harvested by trypsinization with 0.25 mg/ml trypsin/EDTA and suspended in the medium before plating. These were then seeded (2×105) on plastic 6-well Corning culture plates. Cultures were maintained in a 37° C. incubator in a humidified atmosphere of 95% O2/5% CO2. Twenty-four hours later, the medium was removed. Subconfluent cultures were washed three times with phosphate buffer followed by incubation for 6 hours with culture medium containing various concentrations of albendazole (0, 0.1, 0.25 and 1.0 μM) dissolved in 1% ethanol. After completion of the treatment period, medium from the wells were individually collected and analysed for the VEGF concentration using an enzyme-linked immunosorbant assay (ELISA) that detects soluble VEGF121 and VEGF165 isoforms (Quantikine R&D systems, Minneapolis, USA).
[Compound]
Name
5a
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
streptomycin
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Six

Identifiers

REACTION_CXSMILES
N[C@H]([C:8]([OH:10])=[O:9])CCC(=O)N.CC1(C)[S:16][C@@H:15]2[C@H:17](NC(CC3C=CC=CC=3)=O)[C:18](=O)N2[C@H]1C([O-])=O.[K+].C[C@@H]1O[C@@H](O[C@H:42]2[C@H:47](O)[C@@H:46](O)[C@H:45](NC(N)=N)[C@@H:44](O)[C@@H:43]2[NH:55][C:56]([NH2:58])=[NH:57])[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@@]1(O)C=O.[CH2:75](N(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O.O=O>>[CH3:18][CH2:17][CH2:15][S:16][C:47]1[CH:46]=[CH:45][C:44]2[N:58]=[C:56]([NH:57][C:8]([O:10][CH3:75])=[O:9])[NH:55][C:43]=2[CH:42]=1 |f:1.2|

Inputs

Step One
Name
5a
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
N[C@@H](CCC(N)=O)C(=O)O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC=3C=CC=CC3)C(=O)[O-])C.[K+]
Step Four
Name
streptomycin
Quantity
0 (± 1) mol
Type
reactant
Smiles
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Step Six
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
O=O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
SKOV-3 human cystadenocarcinoma cell line, obtained from the American Type Culture Collection (ATCC Accession No. HTB 77)
CUSTOM
Type
CUSTOM
Details
Twenty-four hours later, the medium was removed
WASH
Type
WASH
Details
Subconfluent cultures were washed three times with phosphate buffer
ADDITION
Type
ADDITION
Details
containing various
CONCENTRATION
Type
CONCENTRATION
Details
concentrations of albendazole (0, 0.1, 0.25 and 1.0 μM)
DISSOLUTION
Type
DISSOLUTION
Details
dissolved in 1% ethanol
CUSTOM
Type
CUSTOM
Details
After completion of the treatment period, medium from the wells were individually collected
CONCENTRATION
Type
CONCENTRATION
Details
analysed for the VEGF concentration

Outcomes

Product
Details
Reaction Time
6 h
Name
Type
Smiles
CCCSC=1C=CC2=C(C1)NC(=N2)NC(=O)OC

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US08912225B2

Procedure details

SKOV-3 human cystadenocarcinoma cell line, obtained from the American Type Culture Collection (ATCC Accession No. HTB 77) were grown in McCoy's 5a medium with 1.5 mM L-glutamine, 100 units/ml penicillin, and 100 μg/ml streptomycin, supplemented with 10% FCS. Cells were grown to confluence and harvested by trypsinization with 0.25 mg/ml trypsin/EDTA and suspended in the medium before plating. These were then seeded (2×105) on plastic 6-well Corning culture plates. Cultures were maintained in a 37° C. incubator in a humidified atmosphere of 95% O2/5% CO2. Twenty-four hours later, the medium was removed. Subconfluent cultures were washed three times with phosphate buffer followed by incubation for 6 hours with culture medium containing various concentrations of albendazole (0, 0.1, 0.25 and 1.0 μM) dissolved in 1% ethanol. After completion of the treatment period, medium from the wells were individually collected and analysed for the VEGF concentration using an enzyme-linked immunosorbant assay (ELISA) that detects soluble VEGF121 and VEGF165 isoforms (Quantikine R&D systems, Minneapolis, USA).
[Compound]
Name
5a
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
streptomycin
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Six

Identifiers

REACTION_CXSMILES
N[C@H]([C:8]([OH:10])=[O:9])CCC(=O)N.CC1(C)[S:16][C@@H:15]2[C@H:17](NC(CC3C=CC=CC=3)=O)[C:18](=O)N2[C@H]1C([O-])=O.[K+].C[C@@H]1O[C@@H](O[C@H:42]2[C@H:47](O)[C@@H:46](O)[C@H:45](NC(N)=N)[C@@H:44](O)[C@@H:43]2[NH:55][C:56]([NH2:58])=[NH:57])[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@@]1(O)C=O.[CH2:75](N(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O.O=O>>[CH3:18][CH2:17][CH2:15][S:16][C:47]1[CH:46]=[CH:45][C:44]2[N:58]=[C:56]([NH:57][C:8]([O:10][CH3:75])=[O:9])[NH:55][C:43]=2[CH:42]=1 |f:1.2|

Inputs

Step One
Name
5a
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
N[C@@H](CCC(N)=O)C(=O)O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC=3C=CC=CC3)C(=O)[O-])C.[K+]
Step Four
Name
streptomycin
Quantity
0 (± 1) mol
Type
reactant
Smiles
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Step Six
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
O=O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
SKOV-3 human cystadenocarcinoma cell line, obtained from the American Type Culture Collection (ATCC Accession No. HTB 77)
CUSTOM
Type
CUSTOM
Details
Twenty-four hours later, the medium was removed
WASH
Type
WASH
Details
Subconfluent cultures were washed three times with phosphate buffer
ADDITION
Type
ADDITION
Details
containing various
CONCENTRATION
Type
CONCENTRATION
Details
concentrations of albendazole (0, 0.1, 0.25 and 1.0 μM)
DISSOLUTION
Type
DISSOLUTION
Details
dissolved in 1% ethanol
CUSTOM
Type
CUSTOM
Details
After completion of the treatment period, medium from the wells were individually collected
CONCENTRATION
Type
CONCENTRATION
Details
analysed for the VEGF concentration

Outcomes

Product
Details
Reaction Time
6 h
Name
Type
Smiles
CCCSC=1C=CC2=C(C1)NC(=N2)NC(=O)OC

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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