ID: ALA2289413

Max Phase: Preclinical

Molecular Formula: C19H22N2O3S

Molecular Weight: 358.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CC(C)(CC)NC(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C19H22N2O3S/c1-7-19(4,8-2)21-18(22)17-16(20-12(3)25-17)13-9-10-14(23-5)15(11-13)24-6/h1,9-11H,8H2,2-6H3,(H,21,22)

Standard InChI Key:  XWALQLJJRQAAAC-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: 358.46

Molecular Weight (Monoisotopic): 358.1351

AlogP: 3.67

#Rotatable Bonds: 6

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: 1.01

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.13

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