3-(5'-Benzyl-2'-carbamoylbiphenyl-3-yl)propanoic acid

ID: ALA4457557

Chembl Id: CHEMBL4457557

PubChem CID: 121596332

Max Phase: Preclinical

Molecular Formula: C23H21NO3

Molecular Weight: 359.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1

Standard InChI:  InChI=1S/C23H21NO3/c24-23(27)20-11-9-18(13-16-5-2-1-3-6-16)15-21(20)19-8-4-7-17(14-19)10-12-22(25)26/h1-9,11,14-15H,10,12-13H2,(H2,24,27)(H,25,26)

Standard InChI Key:  UHEGDWIZAOPGIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457557

   ---

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: 359.43

Molecular Weight (Monoisotopic): 359.1521

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.20

CX Basic pKa: ┄

CX LogP: 4.65

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: 0.02

References

1. Giordanetto F, Pettersen D, Starke I, Nordberg P, Dahlström M, Knerr L, Selmi N, Rosengren B, Larsson LO, Sandmark J, Castaldo M, Dekker N, Karlsson U, Hurt-Camejo E..  (2016)  Discovery of AZD2716: A Novel Secreted Phospholipase A₂ (sPLA₂) Inhibitor for the Treatment of Coronary Artery Disease.,  7  (10): [PMID:27774123] [10.1021/acsmedchemlett.6b00188]

Source

Source(1):

• Scientific Literature