1-((5'-benzyl-2'-carbamoylbiphenyl-3-yl)methyl)cyclopropanecarboxylic acid

ID: ALA4453126

Chembl Id: CHEMBL4453126

PubChem CID: 155523326

Max Phase: Preclinical

Molecular Formula: C26H25NO3

Molecular Weight: 399.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CC(C(=O)O)C2CC2)c1

Standard InChI:  InChI=1S/C26H25NO3/c27-25(28)22-12-9-19(13-17-5-2-1-3-6-17)15-23(22)21-8-4-7-18(14-21)16-24(26(29)30)20-10-11-20/h1-9,12,14-15,20,24H,10-11,13,16H2,(H2,27,28)(H,29,30)

Standard InChI Key:  RRBVXADNZFNDJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453126

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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: 399.49

Molecular Weight (Monoisotopic): 399.1834

AlogP: 4.70

#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: 4.23

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: 0.18

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