2-(4-(3-(1,4-bis(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)phenoxy)-2-methylpropanoic acid

ID: ALA4866115

PubChem CID: 137544859

Max Phase: Preclinical

Molecular Formula: C31H35N3O4

Molecular Weight: 513.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C31H35N3O4/c1-22-8-12-25(13-9-22)20-33-28(32-34(30(33)37)21-26-14-10-23(2)11-15-26)7-5-6-24-16-18-27(19-17-24)38-31(3,4)29(35)36/h8-19H,5-7,20-21H2,1-4H3,(H,35,36)

Standard InChI Key:  WIBLDQLATQPANS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866115

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.64

Molecular Weight (Monoisotopic): 513.2628

AlogP: 5.18

#Rotatable Bonds: 11

Polar Surface Area: 86.35

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 7.41

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.80

References

1. Yu DD, Van Citters G, Li H, Stoltz BM, Forman BM..  (2021)  Discovery of novel modulators for the PPARα (peroxisome proliferator activated receptor α): Potential therapies for nonalcoholic fatty liver disease.,  41  [PMID:34022528] [10.1016/j.bmc.2021.116193]

Source

Source(1):

• Scientific Literature