(Z)-2-(4-(((2-([1,1'-biphenyl]-4-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)methyl)-2,6-dimethylphenoxy)-2-methylpropanoic acid

ID: ALA4875481

PubChem CID: 164627935

Max Phase: Preclinical

Molecular Formula: C34H30O6

Molecular Weight: 534.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C34H30O6/c1-21-16-24(17-22(2)32(21)40-34(3,4)33(36)37)20-38-27-14-15-28-29(19-27)39-30(31(28)35)18-23-10-12-26(13-11-23)25-8-6-5-7-9-25/h5-19H,20H2,1-4H3,(H,36,37)/b30-18-

Standard InChI Key:  GXQBOOFNAQBFPW-YKQZZPSBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875481

   ---

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: 534.61

Molecular Weight (Monoisotopic): 534.2042

AlogP: 7.41

#Rotatable Bonds: 8

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 7.76

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.20

References

1. Liu K, Zhao X, Qi X, Hou DL, Li HB, Gu YH, Xu QL..  (2021)  Design, synthesis, and biological evaluation of a novel dual peroxisome proliferator-activated receptor alpha/delta agonist for the treatment of diabetic kidney disease through anti-inflammatory mechanisms.,  218  [PMID:33784603] [10.1016/j.ejmech.2021.113388]

Source

Source(1):

• Scientific Literature