Molecule ID: 11526671

IUPAC Name: (2S,3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

Description: The molecule is a carboxamide resulting from the formal condensation of the primary amino group of 4-propanoyl-1,3-thiazol-2-amine with the carboxy group of a 3-phenylbutiyric acid which has been substituted at position 2 by a (4R)-4-[p-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl group. It is a potent, highly selective inhibitormitogen-activated protein kinase 1/2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of 1,3-thiazoles, an imidazolidine-2,4-dione, an aromatic ketone and a secondary carboxamide.

SMILES: CCC(=O)c1csc(N=C(O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)[C@@H](c3ccc(OCCO)cc3)N=C2O)n1

SELFIES: [C][C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring2][S][N][=C][Branch1][C][O][C@H1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2][N][=C][Ring1][S][O][=N][Ring2][Ring2][C]

InChI: InChI=1S/C27H28N4O6S/c1-3-21(33)20-15-38-26(28-20)30-24(34)23(16(2)17-7-5-4-6-8-17)31-25(35)22(29-27(31)36)18-9-11-19(12-10-18)37-14-13-32/h4-12,15-16,22-23,32H,3,13-14H2,1-2H3,(H,29,36)(H,28,30,34)/t16-,22+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 3.2