ID: ALA3262468

Max Phase: Preclinical

Molecular Formula: C12H10N2O3S2

Molecular Weight: 294.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)COc1ccc(/C=C2\SC(=S)NC2=O)cc1

Standard InChI:  InChI=1S/C12H10N2O3S2/c13-10(15)6-17-8-3-1-7(2-4-8)5-9-11(16)14-12(18)19-9/h1-5H,6H2,(H2,13,15)(H,14,16,18)/b9-5-

Standard InChI Key:  ZKWSMSDQCHYGBL-UITAMQMPSA-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: 294.36

Molecular Weight (Monoisotopic): 294.0133

AlogP: 1.04

#Rotatable Bonds: 4

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.93

CX Basic pKa:

CX LogP: 1.25

CX LogD: -0.58

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -1.79

References

1. Maccari R, Vitale RM, Ottanà R, Rocchiccioli M, Marrazzo A, Cardile V, Graziano AC, Amodeo P, Mura U, Del Corso A..  (2014)  Structure-activity relationships and molecular modelling of new 5-arylidene-4-thiazolidinone derivatives as aldose reductase inhibitors and potential anti-inflammatory agents.,  81  [PMID:24819954] [10.1016/j.ejmech.2014.05.003]

Source

Source(1):

• Scientific Literature