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CHEBI:133021 - venetoclax

ChEBI IDCHEBI:133021
ChEBI Namevenetoclax
Stars
DefinitionA 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.
Last Modified23 January 2023
SubmitterSteve
DownloadsMolfile
FormulaC45H50ClN7O7S
Net Charge0
Average Mass868.457
Monoisotopic Mass867.31810
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5nccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=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)
InChIKeyLQBVNQSMGBZMKD-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
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
venetoclaxKEGG DRUG
Synonyms  Source
ABT 199ChemIDplus
GDC 0199ChemIDplus
ABT-199ChemIDplus
ABT199ChemIDplus
Brand Name  Source
VenclextaKEGG DRUG
Manual XrefsDatabases
D10679KEGG DRUG
VenetoclaxWikipedia
5133DrugCentral
Registry NumbersSources
Reaxys:20908256Reaxys
CAS:1257044-40-8KEGG DRUG
CAS:1257044-40-8ChemIDplus
Citations