ID: ALA553481

Max Phase: Preclinical

Molecular Formula: C17H15N3O2S

Molecular Weight: 325.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Nc2nc(N)c(C(=O)c3ccccc3)s2)c1

Standard InChI:  InChI=1S/C17H15N3O2S/c1-22-13-9-5-8-12(10-13)19-17-20-16(18)15(23-17)14(21)11-6-3-2-4-7-11/h2-10H,18H2,1H3,(H,19,20)

Standard InChI Key:  BMACDARQSMTWPD-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: 325.39

Molecular Weight (Monoisotopic): 325.0885

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 77.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.14

CX Basic pKa: 1.40

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -1.45

References

1. Romagnoli R, Baraldi PG, Carrion MD, Cruz-Lopez O, Cara CL, Basso G, Viola G, Khedr M, Balzarini J, Mahboobi S, Sellmer A, Brancale A, Hamel E..  (2009)  2-Arylamino-4-amino-5-aroylthiazoles. "One-pot" synthesis and biological evaluation of a new class of inhibitors of tubulin polymerization.,  52  (17): [PMID:19663386] [10.1021/jm9001692]

Source

Source(1):

• Scientific Literature