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CHEBI:132571 - BMS 195614

ChEBI IDCHEBI:132571
ChEBI NameBMS 195614
Stars
DefinitionA carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) α-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment.
Last Modified7 March 2018
SubmitterCeri
DownloadsMolfile
FormulaC29H24N2O3
Net Charge0
Average Mass448.522
Monoisotopic Mass448.17869
SMILESCC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWGLMBRZXZDAQHP-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
retinoic acid receptor alpha antagonist  A retinoic acid receptor antagonist that antagonises retinoic acid receptor α.
Application:
retinoic acid receptor alpha antagonist  A retinoic acid receptor antagonist that antagonises retinoic acid receptor α.
ChEBI Ontology
Outgoing Relation(s)
BMS 195614 (CHEBI:132571) has role retinoic acid receptor α antagonist (CHEBI:90713)
BMS 195614 (CHEBI:132571) is a benzoic acids (CHEBI:22723)
BMS 195614 (CHEBI:132571) is a quinolines (CHEBI:26513)
BMS 195614 (CHEBI:132571) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
4-({[5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalen-2-yl]carbonyl}amino)benzoic acid
Synonyms  Source
BMS614SUBMITTER
4-[[[5,6-Dihydro-5,5-dimethyl-8-(3-quinolinyl)-2-naphthalenyl]carbonyl]amino]benzoic acidSUBMITTER
CID:445091SUBMITTER
4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acidChEBI
BMS195614SUBMITTER
BMS-195614ChEBI
Registry NumbersSources
Reaxys:24414151Reaxys
CAS:253310-42-8SUBMITTER
Citations