ID: ALA2289416

Max Phase: Preclinical

Molecular Formula: C16H15NO4S

Molecular Weight: 317.37

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H15NO4S/c1-5-8-21-16(18)15-14(17-10(2)22-15)11-6-7-12(19-3)13(9-11)20-4/h1,6-7,9H,8H2,2-4H3

Standard InChI Key:  BHQSNUHNBTZABE-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: 317.37

Molecular Weight (Monoisotopic): 317.0722

AlogP: 2.93

#Rotatable Bonds: 5

Polar Surface Area: 57.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.43

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.35

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