ID: ALA2289408

Max Phase: Preclinical

Molecular Formula: C15H15N3O3S

Molecular Weight: 317.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc(C)sc2C(=O)NCC#N)cc1OC

Standard InChI:  InChI=1S/C15H15N3O3S/c1-9-18-13(14(22-9)15(19)17-7-6-16)10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,7H2,1-3H3,(H,17,19)

Standard InChI Key:  WXZXGEGNGFOEJS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 317.37

Molecular Weight (Monoisotopic): 317.0834

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 84.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa: 1.02

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.64

References

1. Liu CL, Li L, Li ZM..  (2004)  Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives.,  12  (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050]

Source

Source(1):

• Scientific Literature