Molecule ID: 6436135

IUPAC Name: 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

Description: The molecule is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.

SMILES: CCC(CC)(CC(O)=Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O

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

InChI: InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 4.6