ID: ALA2289414

Max Phase: Preclinical

Molecular Formula: C19H18N2O3S

Molecular Weight: 354.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc(C)sc2C(=O)Nc2ccccc2)cc1OC

Standard InChI:  InChI=1S/C19H18N2O3S/c1-12-20-17(13-9-10-15(23-2)16(11-13)24-3)18(25-12)19(22)21-14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,22)

Standard InChI Key:  HKHZUYYPQUQWAH-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: 354.43

Molecular Weight (Monoisotopic): 354.1038

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.44

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