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

ID: ALA4436335

Chembl Id: CHEMBL4436335

PubChem CID: 155511861

Max Phase: Preclinical

Molecular Formula: C23H24BrNO4

Molecular Weight: 458.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CCc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C23H24BrNO4/c1-14-11-16(12-15(2)21(14)28-23(3,4)22(26)27)5-10-19-13-20(29-25-19)17-6-8-18(24)9-7-17/h6-9,11-13H,5,10H2,1-4H3,(H,26,27)

Standard InChI Key:  LWEDOTNITCBNCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436335

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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: 458.35

Molecular Weight (Monoisotopic): 457.0889

AlogP: 5.75

#Rotatable Bonds: 7

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: 3.94

CX Basic pKa: 1.19

CX LogP: 6.43

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.63

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]

Source

Source(1):

• Scientific Literature