2-(4-((5-(4-bromophenyl)isoxazol-3-yl)methyl)-2,6-dimethylphenoxy)-2-methylpropanoic acid

ID: ALA4470753

Chembl Id: CHEMBL4470753

PubChem CID: 155534748

Max Phase: Preclinical

Molecular Formula: C22H22BrNO4

Molecular Weight: 444.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C22H22BrNO4/c1-13-9-15(10-14(2)20(13)27-22(3,4)21(25)26)11-18-12-19(28-24-18)16-5-7-17(23)8-6-16/h5-10,12H,11H2,1-4H3,(H,25,26)

Standard InChI Key:  HJPRVOFIFGNSCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470753

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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: 444.33

Molecular Weight (Monoisotopic): 443.0732

AlogP: 5.55

#Rotatable Bonds: 6

Polar Surface Area: 72.56

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.57

CX Basic pKa: 0.85

CX LogP: 5.99

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.65

References

1. Jiang Z, Liu X, Yuan Z, He H, Wang J, Zhang X, Gong Z, Hou L, Shen L, Guo F, Zhang J, Wang J, Xu D, Liu Z, Li H, Chen X, Long C, Li J, Chen S..  (2019)  Discovery of a Novel Selective Dual Peroxisome Proliferator-Activated Receptor α/δ Agonist for the Treatment of Primary Biliary Cirrhosis.,  10  (7): [PMID:31312410] [10.1021/acsmedchemlett.9b00189]

2. 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