Molecule ID: 135494223

IUPAC Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-2-methoxyphenol

Description: The molecule is a pyrazole obtained by cyclocodensation of the two carbonyl groups of curcumin with hydrazine. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrazoles, a polyphenol, an aromatic ether and an olefinic compound. It derives from a curcumin.

SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][C][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][NH1][N][=Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+

Molecular Properties:
- Polar Surface Area: 87.6 Ų
- LogP: 4.1