(Z)-2-(2,6-dimethyl-4-(((2-(naphthalen-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)methyl)phenoxy)-2-methylpropanoic acid

ID: ALA4869342

PubChem CID: 164621908

Max Phase: Preclinical

Molecular Formula: C32H28O6

Molecular Weight: 508.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)cc(C)c1OC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C32H28O6/c1-19-13-22(14-20(2)30(19)38-32(3,4)31(34)35)18-36-25-11-12-26-27(17-25)37-28(29(26)33)16-21-9-10-23-7-5-6-8-24(23)15-21/h5-17H,18H2,1-4H3,(H,34,35)/b28-16-

Standard InChI Key:  VFKTWKFVESBYTJ-NTFVMDSBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869342

   ---

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: 508.57

Molecular Weight (Monoisotopic): 508.1886

AlogP: 6.89

#Rotatable Bonds: 7

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: 7.11

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.17

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