2-methyl-2-(4-(3-(1-(4-methylbenzyl)-5-oxo-4-(3,4,5-trimethoxybenzyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)phenoxy)propanoic acid

ID: ALA4870407

PubChem CID: 137544922

Max Phase: Preclinical

Molecular Formula: C33H39N3O7

Molecular Weight: 589.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C33H39N3O7/c1-22-10-12-24(13-11-22)21-36-32(39)35(20-25-18-27(40-4)30(42-6)28(19-25)41-5)29(34-36)9-7-8-23-14-16-26(17-15-23)43-33(2,3)31(37)38/h10-19H,7-9,20-21H2,1-6H3,(H,37,38)

Standard InChI Key:  ODJNFVZOGFOZSK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870407

   ---

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: 589.69

Molecular Weight (Monoisotopic): 589.2788

AlogP: 4.89

#Rotatable Bonds: 14

Polar Surface Area: 114.04

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 6.42

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -0.66

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