ID: ALA5183778

Max Phase: Preclinical

Molecular Formula: C19H14N2O4S

Molecular Weight: 366.40

Representations

Canonical SMILES:  COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccccc1C#N

Standard InChI:  InChI=1S/C19H14N2O4S/c1-24-16-8-12(9-17-18(22)21-19(23)26-17)6-7-15(16)25-11-14-5-3-2-4-13(14)10-20/h2-9H,11H2,1H3,(H,21,22,23)/b17-9-

Standard InChI Key:  DLJJCXLWHVQJSA-MFOYZWKCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.40

Molecular Weight (Monoisotopic): 366.0674

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 88.42

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa:

CX LogP: 3.12

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.33

References

1. Madrigal-Angulo JL, Ménez-Guerrero C, Estrada-Soto S, Ramírez-Espinosa JJ, Almanza-Pérez JC, León-Rivera I, Hernández-Núñez E, Aguirre-Vidal Y, Flores-León CD, Aguayo-Ortíz R, Navarrete-Vazquez G..  (2022)  Synthesis, in vitro, in silico and in vivo hypoglycemic and lipid-lowering effects of 4-benzyloxy-5-benzylidene-1,3-thiazolidine-2,4-diones mediated by dual PPAR α/γ modulation.,  70  [PMID:35598791] [10.1016/j.bmcl.2022.128804]

Source

Source(1):

• Scientific Literature