4-(5'-benzyl-2'-carbamoylbiphenyl-3-yl)butanoic acid

ID: ALA4591759

Chembl Id: CHEMBL4591759

PubChem CID: 141721988

Max Phase: Preclinical

Molecular Formula: C24H23NO3

Molecular Weight: 373.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H23NO3/c25-24(28)21-13-12-19(14-17-6-2-1-3-7-17)16-22(21)20-10-4-8-18(15-20)9-5-11-23(26)27/h1-4,6-8,10,12-13,15-16H,5,9,11,14H2,(H2,25,28)(H,26,27)

Standard InChI Key:  ALQNEQRTZDZLHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4591759

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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: 373.45

Molecular Weight (Monoisotopic): 373.1678

AlogP: 4.45

#Rotatable Bonds: 8

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: 4.50

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.01

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