ABT-299

Ligand id: 1849

Name: ABT-299

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 102.72
Molecular weight 618.15
XLogP 6.47
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[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
ABT 299
ABT299
Database Links
CAS Registry No. 161395-35-3 (source: Scifinder)
PubChem CID 9830503
Search Google for chemical match using the InChIKey NKIONDJYXPXFFL-JSSVAETHSA-M
Search Google for chemicals with the same backbone NKIONDJYXPXFFL
Comments
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.