(Z)-2-(4-(((2-(4-cholobenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)methyl)-2,6-dimethylphenoxy)-2-methylpropanoic acid

ID: ALA4873389

PubChem CID: 164620412

Max Phase: Preclinical

Molecular Formula: C28H25ClO6

Molecular Weight: 492.96

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25ClO6/c1-16-11-19(12-17(2)26(16)35-28(3,4)27(31)32)15-33-21-9-10-22-23(14-21)34-24(25(22)30)13-18-5-7-20(29)8-6-18/h5-14H,15H2,1-4H3,(H,31,32)/b24-13-

Standard InChI Key:  MYJCFXHKNKIJEJ-CFRMEGHHSA-N

Molfile:  

 
     RDKit          2D

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   16.6520   -9.1320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4873389

   ---

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: 492.96

Molecular Weight (Monoisotopic): 492.1340

AlogP: 6.39

#Rotatable Bonds: 7

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 6.72

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.33

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