ID: ALA1253929

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O2S

Molecular Weight: 330.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N=C(Nc2ccc(O)cc2)S/C1=C\c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C16H11ClN2O2S/c17-11-3-1-10(2-4-11)9-14-15(21)19-16(22-14)18-12-5-7-13(20)8-6-12/h1-9,20H,(H,18,19,21)/b14-9-

Standard InChI Key:  IRXTVNABOZORQL-ZROIWOOFSA-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: 330.80

Molecular Weight (Monoisotopic): 330.0230

AlogP: 4.13

#Rotatable Bonds: 2

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.82

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -1.35

References

1. Subtel'na I, Atamanyuk D, Szymańska E, Kieć-Kononowicz K, Zimenkovsky B, Vasylenko O, Gzella A, Lesyk R..  (2010)  Synthesis of 5-arylidene-2-amino-4-azolones and evaluation of their anticancer activity.,  18  (14): [PMID:20594860] [10.1016/j.bmc.2010.05.073]

2. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V..  (2014)  Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds.,  22  (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046]

3. Kaminskyy D, den Hartog GJ, Wojtyra M, Lelyukh M, Gzella A, Bast A, Lesyk R..  (2016)  Antifibrotic and anticancer action of 5-ene amino/iminothiazolidinones.,  112  [PMID:26896707] [10.1016/j.ejmech.2016.02.011]

Source

Source(1):

• Scientific Literature