2-(2,6-Dimethyl-4-((5-oxo-4-(4-(trifluoromethoxy)phenyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)phenoxy)-2-methylpropanoic Acid

ID: ALA5084377

Chembl Id: CHEMBL5084377

PubChem CID: 162423128

Max Phase: Preclinical

Molecular Formula: C22H22F3N3O5

Molecular Weight: 465.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)

Standard InChI Key:  IUEFKAHLCBNPMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5084377

   ---

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: 465.43

Molecular Weight (Monoisotopic): 465.1512

AlogP: 3.84

#Rotatable Bonds: 7

Polar Surface Area: 95.58

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.90

References

1. Feng Z, Xiang J, Liu H, Li J, Xu X, Sun G, Zheng R, Zhang S, Liu J, Yang S, Xu Q, Wen X, Yuan H, Sun H, Dai L..  (2022)  Design, Synthesis, and Biological Evaluation of Triazolone Derivatives as Potent PPARα/δ Dual Agonists for the Treatment of Nonalcoholic Steatohepatitis.,  65  (3.0): [PMID:35060744] [10.1021/acs.jmedchem.1c02002]

Source

Source(1):

• Scientific Literature