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 C-nitro compound (CHEBI:35716)
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 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
View more database links
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
23 January 2023