ID: ALA5207420

Max Phase: Preclinical

Molecular Formula: C18H19NO3S

Molecular Weight: 329.42

Representations

Canonical SMILES:  CC(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C18H19NO3S/c1-13(23-12-14-8-4-2-5-9-14)16(18(21)22)19-17(20)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,19,20)(H,21,22)

Standard InChI Key:  QCEXTMFEHJRYKY-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 329.42

Molecular Weight (Monoisotopic): 329.1086

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 3.54

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -0.60

References

1. Sblano S, Cerchia C, Laghezza A, Piemontese L, Brunetti L, Leuci R, Gilardi F, Thomas A, Genovese M, Santi A, Tortorella P, Paoli P, Lavecchia A, Loiodice F..  (2022)  A chemoinformatics search for peroxisome proliferator-activated receptors ligands revealed a new pan-agonist able to reduce lipid accumulation and improve insulin sensitivity.,  235  [PMID:35325635] [10.1016/j.ejmech.2022.114240]

Source

Source(1):

• Scientific Literature