Molecule ID: 443292

IUPAC Name: 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol

Description: The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.

SMILES: CN=c1[nH]c2c(Cc3cccnc3)c(C)c(O)c(C)c2s1

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

InChI: InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)

Molecular Properties:
- Polar Surface Area: 86.3 Ų
- LogP: 3.9