(R)-3-((4-benzoylbenzyl)thio)-2-((tert-butoxycarbonyl)amino)propanoic acid

ID: ALA5195064

Chembl Id: CHEMBL5195064

PubChem CID: 168287564

Max Phase: Preclinical

Molecular Formula: C22H25NO5S

Molecular Weight: 415.51

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C22H25NO5S/c1-22(2,3)28-21(27)23-18(20(25)26)14-29-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-/m0/s1

Standard InChI Key:  JEFUTBWRCLLDDI-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5195064

   ---

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

Calculated Properties

Molecular Weight: 415.51

Molecular Weight (Monoisotopic): 415.1453

AlogP: 4.13

#Rotatable Bonds: 8

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.55

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