venetoclax

Ligand id: 8318

Name: venetoclax

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 180.41
Molecular weight 867.32
XLogP 9.38
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (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® | Venclyxto®
Comments
Venetoclax is a BH3 mimetic that selectively targets Bcl-2 [4], 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].
Database Links
CAS Registry No. 1257044-40-8
ChEMBL Ligand CHEMBL3137309
GtoPdb PubChem SID 252166530
PubChem CID 49846579
RCSB PDB Ligand LBM
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
Search PubMed titles venetoclax
Search PubMed titles/abstracts venetoclax
Search UniChem for chemical match using the InChIKey LQBVNQSMGBZMKD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LQBVNQSMGBZMKD

Product suppliers

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Tocris
ABT 199
Cat. No. 6960