EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:132974 - C646

ChEBI IDCHEBI:132974
ChEBI NameC646
Stars
DefinitionA pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases.
Secondary ChEBI IDCHEBI:95029
Last Modified11 August 2016
Submittersabrina, zfin
DownloadsMolfile
FormulaC24H19N3O6
Net Charge0
Average Mass445.431
Monoisotopic Mass445.12739
SMILES[H]C(=C1C(=O)N(c2ccc(C(=O)O)cc2)N=C1C)c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIInChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)
InChIKeyHEKJYZZSCQBJGB-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
EC 2.3.1.48 (histone acetyltransferase) inhibitor  An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the function of histone acetyltransferase (EC 2.3.1.48).
Application:
radiosensitizing agent  A drug that makes increases the sensitivity of tumour cells to radiation therapy.
ChEBI Ontology
Outgoing Relation(s)
C646 (CHEBI:132974) has role apoptosis inducer (CHEBI:68495)
C646 (CHEBI:132974) has role EC 2.3.1.48 (histone acetyltransferase) inhibitor (CHEBI:76395)
C646 (CHEBI:132974) has role radiosensitizing agent (CHEBI:132992)
C646 (CHEBI:132974) is a C-nitro compound (CHEBI:35716)
C646 (CHEBI:132974) is a benzoic acids (CHEBI:22723)
C646 (CHEBI:132974) is a biaryl (CHEBI:64459)
C646 (CHEBI:132974) is a furans (CHEBI:24129)
C646 (CHEBI:132974) is a pyrazolone (CHEBI:83328)
IUPAC Name 
4-(4-{[5-(4,5-dimethyl-2-nitrophenyl)-2-furyl]methylene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
Synonym  Source
4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acidSUBMITTER
Manual XrefsDatabases
LSM-6264LINCS
Registry NumbersSources
Reaxys:20607912Reaxys
CAS:328968-36-1SUBMITTER
Citations