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

ID: ALA4877444

PubChem CID: 137544893

Max Phase: Preclinical

Molecular Formula: C30H33N3O4

Molecular Weight: 499.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccccc3)c2=O)cc1

Standard InChI:  InChI=1S/C30H33N3O4/c1-22-12-14-25(15-13-22)21-33-29(36)32(20-24-8-5-4-6-9-24)27(31-33)11-7-10-23-16-18-26(19-17-23)37-30(2,3)28(34)35/h4-6,8-9,12-19H,7,10-11,20-21H2,1-3H3,(H,34,35)

Standard InChI Key:  JEGVTIYREHRTLH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.7305   -5.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2876   -4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877444

   ---

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: 499.61

Molecular Weight (Monoisotopic): 499.2471

AlogP: 4.87

#Rotatable Bonds: 11

Polar Surface Area: 86.35

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 6.90

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.87

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