ID: ALA2289186

Max Phase: Preclinical

Molecular Formula: C17H20N2O4S

Molecular Weight: 348.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc(C)sc2C(=O)N2CCOCC2)cc1OC

Standard InChI:  InChI=1S/C17H20N2O4S/c1-11-18-15(12-4-5-13(21-2)14(10-12)22-3)16(24-11)17(20)19-6-8-23-9-7-19/h4-5,10H,6-9H2,1-3H3

Standard InChI Key:  VXORCWWAYGASFR-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: 348.42

Molecular Weight (Monoisotopic): 348.1144

AlogP: 2.61

#Rotatable Bonds: 4

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: 1.00

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.56

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