3-(4-((2',6'-dimethyl-[1,1'-biphenyl]-3-yl)methoxy)phenyl)propiolic acid

ID: ALA4281238

Chembl Id: CHEMBL4281238

PubChem CID: 67972848

Max Phase: Preclinical

Molecular Formula: C24H20O3

Molecular Weight: 356.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1

Standard InChI:  InChI=1S/C24H20O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,16H2,1-2H3,(H,25,26)

Standard InChI Key:  NFEZHSZDSTVRHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4281238

   3-[4-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.42

Molecular Weight (Monoisotopic): 356.1412

AlogP: 4.99

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.53

CX Basic pKa: ┄

CX LogP: 6.39

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.18

References

1. Jiang XW, Jiang BE, Liu H, Liu ZT, Hu LL, Liu M, Lu W, Zhang HK..  (2018)  Design, synthesis, and biological evaluations of phenylpropiolic acid derivatives as novel GPR40 agonists.,  158  [PMID:30212763] [10.1016/j.ejmech.2018.08.075]

Source

Source(1):

• Scientific Literature