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

ID: ALA4468927

Chembl Id: CHEMBL4468927

PubChem CID: 141721987

Max Phase: Preclinical

Molecular Formula: C22H19NO3

Molecular Weight: 345.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H19NO3/c23-22(26)19-10-9-17(11-15-5-2-1-3-6-15)13-20(19)18-8-4-7-16(12-18)14-21(24)25/h1-10,12-13H,11,14H2,(H2,23,26)(H,24,25)

Standard InChI Key:  BURBMNTYEMRUAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468927

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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: 345.40

Molecular Weight (Monoisotopic): 345.1365

AlogP: 3.67

#Rotatable Bonds: 6

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: 4.32

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.12

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