ID: ALA5191128

Max Phase: Preclinical

Molecular Formula: C18H15NO4S

Molecular Weight: 341.39

Representations

Canonical SMILES:  COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C18H15NO4S/c1-22-15-9-13(10-16-17(20)19-18(21)24-16)7-8-14(15)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,21)/b16-10-

Standard InChI Key:  ZMPONXGAPWHWCS-YBEGLDIGSA-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: 341.39

Molecular Weight (Monoisotopic): 341.0722

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 64.63

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa:

CX LogP: 3.26

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.90

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