ID: ALA2289415

Max Phase: Preclinical

Molecular Formula: C13H14N2O3S

Molecular Weight: 278.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H14N2O3S/c1-7-15-11(12(19-7)13(14)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H2,14,16)

Standard InChI Key:  BPQBPTVJGWNCRJ-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: 278.33

Molecular Weight (Monoisotopic): 278.0725

AlogP: 2.23

#Rotatable Bonds: 4

Polar Surface Area: 74.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.81

CX Basic pKa: 1.05

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.12

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