navitoclax

Ligand id: 8319

Name: navitoclax

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 18
Topological polar surface area 170.42
Molecular weight 973.3
XLogP 10.79
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
International Nonproprietary Names
INN number INN
9288 navitoclax
Synonyms
ABT 263 | ABT-263
Database Links
CAS Registry No. 923564-51-6 (source: Scifinder)
ChEMBL Ligand CHEMBL443684
PubChem CID 24978538
RCSB PDB Ligand 1XJ
Search Google for chemical match using the InChIKey JLYAXFNOILIKPP-KXQOOQHDSA-N
Search Google for chemicals with the same backbone JLYAXFNOILIKPP
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Search UniChem for chemical match using the InChIKey JLYAXFNOILIKPP-KXQOOQHDSA-N
Search UniChem for chemicals with the same backbone JLYAXFNOILIKPP
SynPHARM 81962 (in complex with BCL2, apoptosis regulator)
Comments
Navitoclax is a potent and orally active BH3 mimetic which antagonises the action of Bcl-2 family proteins Bcl-2, Bcl-xL and Bcl-w [3]. This compound is the result of medicinal chemistry effort to increase aqueous solubility of the parent compound ABT-737.