CHEBI:47575 - ABT-737

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ABT-737
ChEBI ID CHEBI:47575
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C42H45ClN6O5S2
Net Charge 0
Average Mass 813.430
Monoisotopic Mass 812.25814
InChI InChI=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
InChIKey HPLNQCPCUACXLM-PGUFJCEWSA-N
SMILES CN(C)CC[C@H](CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=CC=CC=C2C2=CC=C(Cl)C=C2)CC1)[N+]([O-])=O
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): anti-allergic agent
A drug used to treat allergic reactions.
anti-inflammatory agent
Any compound that has anti-inflammatory effects.
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
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)benzamide IUPAC
ABT 737 ChemIDplus
ABT737 ChEBI
Manual Xrefs Databases
9403232 ChemSpider
ABT-737 Wikipedia
LSM-1180 LINCS
N3C PDBeChem
View more database links
Registry Number Type Source
852808-04-9 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
17572662 PubMed citation Europe PMC
26880588 PubMed citation Europe PMC
29543705 PubMed citation Europe PMC
29792865 PubMed citation Europe PMC
29856968 PubMed citation Europe PMC
30389373 PubMed citation Europe PMC
30402442 PubMed citation Europe PMC
30557204 PubMed citation Europe PMC
30625226 PubMed citation Europe PMC
30721730 PubMed citation Europe PMC
31493778 PubMed citation Europe PMC
31579427 PubMed citation Europe PMC
31612056 PubMed citation Europe PMC
31906234 PubMed citation Europe PMC
32079453 PubMed citation Europe PMC
32083466 PubMed citation Europe PMC
32139422 PubMed citation Europe PMC
32212793 PubMed citation Europe PMC
32424251 PubMed citation Europe PMC
32470451 PubMed citation Europe PMC
32580291 PubMed citation Europe PMC
32623836 PubMed citation Europe PMC
32811502 PubMed citation Europe PMC
32966375 PubMed citation Europe PMC
33140666 PubMed citation Europe PMC
33218059 PubMed citation Europe PMC
33396645 PubMed citation Europe PMC
33523649 PubMed citation Europe PMC
33786632 PubMed citation Europe PMC
33787344 PubMed citation Europe PMC
Last Modified
23 April 2021