C646 (CHEBI:132974)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	C646

ChEBI ID	CHEBI:132974

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Sabrina Toro

Secondary ChEBI IDs	CHEBI:95029

Supplier Information

Download	Molfile XML SDF

Formula

C24H19N3O6

Net Charge

Average Mass

445.425

Monoisotopic Mass

445.12739

InChI

InChI=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)

InChIKey

HEKJYZZSCQBJGB-UHFFFAOYSA-N

SMILES

C(=C1C(N(N=C1C)C2=CC=C(C(=O)O)C=C2)=O)([H])C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	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(s):	radiosensitizing agent A drug that makes increases the sensitivity of tumour cells to radiation therapy.

ChEBI Ontology
Outgoing	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 acid	SUBMITTER

Last Modified

11 August 2016