EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:47575 - ABT-737

ChEBI IDCHEBI:47575
ChEBI NameABT-737
Stars
DefinitionA biphenyl that is 4-chloro-1,1'-biphenyl substituted by a (4-{4-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene-1-sulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl group at position 2'. 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.
Last Modified23 April 2021
DownloadsMolfile
FormulaC42H45ClN6O5S2
Net Charge0
Average Mass813.446
Monoisotopic Mass812.25814
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
InChIKeyHPLNQCPCUACXLM-PGUFJCEWSA-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.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
anti-allergic agent  A drug used to treat allergic reactions.
ChEBI Ontology
Outgoing Relation(s)
ABT-737 (CHEBI:47575) has role anti-allergic agent (CHEBI:50857)
ABT-737 (CHEBI:47575) has role anti-inflammatory agent (CHEBI:67079)
ABT-737 (CHEBI:47575) has role antineoplastic agent (CHEBI:35610)
ABT-737 (CHEBI:47575) has role apoptosis inducer (CHEBI:68495)
ABT-737 (CHEBI:47575) has role B-cell lymphoma 2 inhibitor (CHEBI:133022)
ABT-737 (CHEBI:47575) is a C-nitro compound (CHEBI:35716)
ABT-737 (CHEBI:47575) is a N-arylpiperazine (CHEBI:46848)
ABT-737 (CHEBI:47575) is a N-sulfonylcarboxamide (CHEBI:90852)
ABT-737 (CHEBI:47575) is a aromatic amine (CHEBI:33860)
ABT-737 (CHEBI:47575) is a aryl sulfide (CHEBI:35683)
ABT-737 (CHEBI:47575) is a biphenyls (CHEBI:22888)
ABT-737 (CHEBI:47575) is a monochlorobenzenes (CHEBI:83403)
ABT-737 (CHEBI:47575) is a secondary amino compound (CHEBI:50995)
ABT-737 (CHEBI:47575) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
4-{4-[(4'-chloro[biphenyl]-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide
Synonyms  Source
4-{4-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-N-(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene-1-sulfonyl)benzamideIUPAC
ABT737ChEBI
ABT 737ChemIDplus
Manual XrefsDatabases
N3CPDBeChem
LSM-1180LINCS
ABT-737Wikipedia
9403232ChemSpider
Registry NumbersSources
CAS:852808-04-9ChemIDplus
Citations