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

ID: ALA4277789

Chembl Id: CHEMBL4277789

PubChem CID: 145986077

Max Phase: Preclinical

Molecular Formula: C23H18O3

Molecular Weight: 342.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1

Standard InChI:  InChI=1S/C23H18O3/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-26-21-12-9-18(10-13-21)11-14-23(24)25/h2-10,12-13,15H,16H2,1H3,(H,24,25)

Standard InChI Key:  RTCCLQXILALRDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277789

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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: 342.39

Molecular Weight (Monoisotopic): 342.1256

AlogP: 4.68

#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: 5.88

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.41

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