2-((5'-Benzyl-2'-carbamoylbiphenyl-3-yl)methyl)butanoic acid

ID: ALA4533403

Chembl Id: CHEMBL4533403

PubChem CID: 141721992

Max Phase: Preclinical

Molecular Formula: C25H25NO3

Molecular Weight: 387.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O

Standard InChI:  InChI=1S/C25H25NO3/c1-2-20(25(28)29)14-18-9-6-10-21(15-18)23-16-19(11-12-22(23)24(26)27)13-17-7-4-3-5-8-17/h3-12,15-16,20H,2,13-14H2,1H3,(H2,26,27)(H,28,29)

Standard InChI Key:  HLCGBFRRLYVVBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533403

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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: 387.48

Molecular Weight (Monoisotopic): 387.1834

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: 4.27

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

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