ID: ALA564732

Max Phase: Preclinical

Molecular Formula: C16H12ClN3OS

Molecular Weight: 329.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C16H12ClN3OS/c17-11-6-8-12(9-7-11)19-16-20-15(18)14(22-16)13(21)10-4-2-1-3-5-10/h1-9H,18H2,(H,19,20)

Standard InChI Key:  LFUAJHRRAYJVBI-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: 329.81

Molecular Weight (Monoisotopic): 329.0390

AlogP: 4.35

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 1.46

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.58

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