ID: ALA2289407

Max Phase: Preclinical

Molecular Formula: C15H18N2O4S

Molecular Weight: 322.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H18N2O4S/c1-9-16-13(14(22-9)15(18)17(2)21-5)10-6-7-11(19-3)12(8-10)20-4/h6-8H,1-5H3

Standard InChI Key:  FVCJCZSTWVSIQE-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: 322.39

Molecular Weight (Monoisotopic): 322.0987

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 60.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.81

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.28

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