ABT-299   Click here for help

GtoPdb Ligand ID: 1849

Synonyms: ABT 299 | ABT299
Compound class: Synthetic organic
Comment: ABT-299 is a prodrug of A-85783. The reference listed [1] specifies that the preparation of ABT-299 with a chloride ion was used, while the ligand is represented on ChEMBL without the chloride by CHEMBL1183764.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OC[n+]1cccc(c1)C1SCc2n1ccc2C(=O)c1cn(c2c1ccc(c2)c1ccc(cc1)F)C(=O)N(C)C.[Cl-]
Isomeric SMILES CC(=O)OC[n+]1cccc(c1)[C@H]1SCc2n1ccc2C(=O)c1cn(c2c1ccc(c2)c1ccc(cc1)F)C(=O)N(C)C.[Cl-]
InChI InChI=1S/C32H28FN4O4S.ClH/c1-20(38)41-19-35-13-4-5-23(16-35)31-36-14-12-26(29(36)18-42-31)30(39)27-17-37(32(40)34(2)3)28-15-22(8-11-25(27)28)21-6-9-24(33)10-7-21;/h4-17,31H,18-19H2,1-3H3;1H/q+1;/p-1/t31-;/m1./s1
InChI Key NKIONDJYXPXFFL-JSSVAETHSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl acetate chloride
Synonyms Click here for help
ABT 299 | ABT299
Database Links Click here for help
CAS Registry No. 161395-35-3 (source: Scifinder)
GtoPdb PubChem SID 135649879
PubChem CID 9830503
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