ID: ALA5185914

Max Phase: Preclinical

Molecular Formula: C18H12N2O3S

Molecular Weight: 336.37

Representations

Canonical SMILES:  N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)NC2=O)cc1

Standard InChI:  InChI=1S/C18H12N2O3S/c19-10-13-3-1-2-4-14(13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,11H2,(H,20,21,22)/b16-9-

Standard InChI Key:  QRHCDZTXJWPXOH-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: 336.37

Molecular Weight (Monoisotopic): 336.0569

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 79.19

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: 3.27

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.53

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