ID: ALA5170098

Max Phase: Preclinical

Molecular Formula: C18H14ClNO4S

Molecular Weight: 375.83

Representations

Canonical SMILES:  COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H14ClNO4S/c1-23-15-8-12(9-16-17(21)20-18(22)25-16)4-7-14(15)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H,20,21,22)/b16-9-

Standard InChI Key:  CHUNVOIGNAQTFA-SXGWCWSVSA-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: 375.83

Molecular Weight (Monoisotopic): 375.0332

AlogP: 4.25

#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: 3.86

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.07

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