(Z)-2-(2,6-dimethyl-4-(((2-(4-(methylthio)benzylidene)-3-oxo-2,3-dihydrobenzo furan-6-yl)oxy)methyl)phenoxy)-2-methylpropanoic acid

ID: ALA4872726

PubChem CID: 164619086

Max Phase: Preclinical

Molecular Formula: C29H28O6S

Molecular Weight: 504.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1

Standard InChI:  InChI=1S/C29H28O6S/c1-17-12-20(13-18(2)27(17)35-29(3,4)28(31)32)16-33-21-8-11-23-24(15-21)34-25(26(23)30)14-19-6-9-22(36-5)10-7-19/h6-15H,16H2,1-5H3,(H,31,32)/b25-14-

Standard InChI Key:  DZNFOERODIESGK-QFEZKATASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872726

   ---

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: 504.60

Molecular Weight (Monoisotopic): 504.1607

AlogP: 6.46

#Rotatable Bonds: 8

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 6

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: 6.75

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.38

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