ID: ALA3262466

Max Phase: Preclinical

Molecular Formula: C13H12N2O5S

Molecular Weight: 308.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC(N)=O

Standard InChI:  InChI=1S/C13H12N2O5S/c1-19-9-4-7(2-3-8(9)20-6-11(14)16)5-10-12(17)15-13(18)21-10/h2-5H,6H2,1H3,(H2,14,16)(H,15,17,18)/b10-5-

Standard InChI Key:  IPCMWXZQHPWPDJ-YHYXMXQVSA-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: 308.32

Molecular Weight (Monoisotopic): 308.0467

AlogP: 0.88

#Rotatable Bonds: 5

Polar Surface Area: 107.72

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa:

CX LogP: 0.21

CX LogD: -0.95

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.28

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