CHEBI:133021 - venetoclax

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ChEBI Name venetoclax
ChEBI ID CHEBI:133021
Definition A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C45H50ClN7O7S
Net Charge 0
Average Mass 868.442
Monoisotopic Mass 867.31810
InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
InChIKey LQBVNQSMGBZMKD-UHFFFAOYSA-N
SMILES C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
B-cell lymphoma 2 inhibitor
Any inhibitor of B-cell lymphoma 2 protein.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing venetoclax (CHEBI:133021) has role antineoplastic agent (CHEBI:35610)
venetoclax (CHEBI:133021) has role apoptosis inducer (CHEBI:68495)
venetoclax (CHEBI:133021) has role B-cell lymphoma 2 inhibitor (CHEBI:133022)
venetoclax (CHEBI:133021) is a N-alkylpiperazine (CHEBI:46845)
venetoclax (CHEBI:133021) is a N-arylpiperazine (CHEBI:46848)
venetoclax (CHEBI:133021) is a N-sulfonylcarboxamide (CHEBI:90852)
venetoclax (CHEBI:133021) is a aromatic ether (CHEBI:35618)
venetoclax (CHEBI:133021) is a monochlorobenzenes (CHEBI:83403)
venetoclax (CHEBI:133021) is a nitrobenzenes (CHEBI:48109)
venetoclax (CHEBI:133021) is a oxanes (CHEBI:46942)
venetoclax (CHEBI:133021) is a pyrrolopyridine (CHEBI:46771)
IUPAC Name
4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
INN Source
venetoclax KEGG DRUG
Synonyms Sources
ABT 199 ChemIDplus
ABT-199 ChemIDplus
ABT199 ChemIDplus
GDC 0199 ChemIDplus
Brand Name Source
Venclexta KEGG DRUG
Manual Xrefs Databases
5133 DrugCentral
D10679 KEGG DRUG
Venetoclax Wikipedia
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Registry Numbers Types Sources
1257044-40-8 CAS Registry Number ChemIDplus
1257044-40-8 CAS Registry Number KEGG DRUG
20908256 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017