venetoclax

Ligand id: 8318

Name: venetoclax

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 180.41
Molecular weight 867.32
XLogP 8.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2016))
IUPAC Name
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
International Nonproprietary Names
INN number INN
9925 venetoclax
Synonyms
ABT-199 | GDC-0199 | Venclexta TM
Database Links
CAS Registry No. 1257044-40-8
ChEMBL Ligand CHEMBL3137309
GtoPdb PubChem SID 252166530
PubChem CID 49846579
Search Google for chemical match using the InChIKey LQBVNQSMGBZMKD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LQBVNQSMGBZMKD
Search PubMed clinical trials venetoclax
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Search UniChem for chemical match using the InChIKey LQBVNQSMGBZMKD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LQBVNQSMGBZMKD
Comments
Venetoclax is a BH3 mimetic that selectively targets Bcl-2 [2], utilised for its pro-apoptotic activity. It is noteworthy that venetoclax is the first approved medicine designed to induce a natural process that helps cells self-destruct.
The IUPAC name provided by PubChem matches 'Example 5' claimed in patent US8580794 [1].