ID: ALA2289412

Max Phase: Preclinical

Molecular Formula: C18H20N2O3S

Molecular Weight: 344.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H20N2O3S/c1-7-18(3,4)20-17(21)16-15(19-11(2)24-16)12-8-9-13(22-5)14(10-12)23-6/h1,8-10H,2-6H3,(H,20,21)

Standard InChI Key:  AGNCGMPRFSAYCN-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: 344.44

Molecular Weight (Monoisotopic): 344.1195

AlogP: 3.28

#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: 1.01

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

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