ID: ALA5192737

Max Phase: Preclinical

Molecular Formula: C17H12ClNO3S

Molecular Weight: 345.81

Representations

Canonical SMILES:  O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1

Standard InChI:  InChI=1S/C17H12ClNO3S/c18-13-5-1-12(2-6-13)10-22-14-7-3-11(4-8-14)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)/b15-9-

Standard InChI Key:  IXTOZTHYDCUXSC-DHDCSXOGSA-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: 345.81

Molecular Weight (Monoisotopic): 345.0226

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa:

CX LogP: 4.02

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.25

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