Navitoclax
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
Molecular Identity
Navitoclax
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
PubChem CID: 24978538
Navitoclax is a N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}benzoic acid with the amino group of 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. Currently under clinical investigation as treatment for solid tumors and hematologic malignancies. It has a role as a B-cell lymphoma 2 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of piperazines, an aryl sulfide, a sulfone, an organofluorine compound, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of monochlorobenzenes and a N-sulfonylcarboxamide.
2D Structure
Properties
C47H55ClF3N5O6S3
Molecular Formula
974.60
Molecular Weight
g/mol
973.2955
Exact Mass
Da
9.6
XLogP
Above Lipinski threshold
170
TPSA
May have limited oral absorption
2
H-Bond Donors
14
H-Bond Acceptors
1800
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Navitoclax923564-51-6ABT-263ABT 263ABT263navitoclaxumXKJ5VVK2WDA-855071.04-[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]sulfonylbenzamideDTXSID2042640CHEBI:131174Benzamide, 4-(4-((2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(4-morpholinyl)-1-((phenylthio)methyl)propyl)amino)-3-((trifluoromethyl)sulfonyl)phenyl)sulfonyl)-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)sulfonylbenzamideRefChem:832111DTXCID0022640
Data from PubChem (NCBI)
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