ID: ALA2289187

Max Phase: Preclinical

Molecular Formula: C16H20N2O3S

Molecular Weight: 320.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(C)C(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C16H20N2O3S/c1-6-18(3)16(19)15-14(17-10(2)22-15)11-7-8-12(20-4)13(9-11)21-5/h7-9H,6H2,1-5H3

Standard InChI Key:  GMKNSGBPQBZMKC-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: 320.41

Molecular Weight (Monoisotopic): 320.1195

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.01

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.36

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