2-Methyl-2-[4-(2-{4-[(E)-phenyldiazenyl]phenyl}ethoxy)phenoxy]propanoic acid

ID: ALA4449760

Chembl Id: CHEMBL4449760

PubChem CID: 155520683

Max Phase: Preclinical

Molecular Formula: C24H24N2O4

Molecular Weight: 404.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-14-12-21(13-15-22)29-17-16-18-8-10-20(11-9-18)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+

Standard InChI Key:  VIYVSEMGWXQRLD-OCEACIFDSA-N

Alternative Forms

1. Parent:

   

   ALA4449760

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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: 404.47

Molecular Weight (Monoisotopic): 404.1736

AlogP: 5.97

#Rotatable Bonds: 9

Polar Surface Area: 80.48

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.42

CX Basic pKa: 0.56

CX LogP: 6.56

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.44

References

1. Giampietro L, Laghezza A, Cerchia C, Florio R, Recinella L, Capone F, Ammazzalorso A, Bruno I, De Filippis B, Fantacuzzi M, Ferrante C, Maccallini C, Tortorella P, Verginelli F, Brunetti L, Cama A, Amoroso R, Loiodice F, Lavecchia A..  (2019)  Novel Phenyldiazenyl Fibrate Analogues as PPAR α/γ/δ Pan-Agonists for the Amelioration of Metabolic Syndrome.,  10  (4): [PMID:30996794] [10.1021/acsmedchemlett.8b00574]

Source

Source(1):

• Scientific Literature