Molecule ID: 1285941

IUPAC Name: 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

Description: The molecule is 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. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and a radiosensitizing agent. It is a member of furans, a biaryl, a pyrazolone, a member of benzoic acids and a C-nitro compound.

SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1

SELFIES: [C][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][/C][Ring1][#C][=C][\C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][O][Ring1][S]

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)/b19-12-

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 4.2