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

ID: ALA5078556

Chembl Id: CHEMBL5078556

PubChem CID: 166629681

Max Phase: Preclinical

Molecular Formula: C22H22F3N3O4

Molecular Weight: 449.43

Molecule Type: Unknown

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H22F3N3O4/c1-13-9-15(10-14(2)18(13)32-21(3,4)19(29)30)11-28-20(31)27(12-26-28)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)

Standard InChI Key:  LKTOCSUOSMHIHM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5078556

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Associated Targets(Human)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin PPAR delta/gamma (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 449.43Molecular Weight (Monoisotopic): 449.1562AlogP: 3.96#Rotatable Bonds: 6
Polar Surface Area: 86.35Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.83CX Basic pKa: CX LogP: 5.45CX LogD: 2.20
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.62Np Likeness Score: -0.98

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