(S)-3-(5'-Benzyl-2'-carbamoylbiphenyl-3-yl)-2-methylpropanoic acid

ID: ALA4555962

Chembl Id: CHEMBL4555962

PubChem CID: 137704643

Max Phase: Preclinical

Molecular Formula: C24H23NO3

Molecular Weight: 373.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O

Standard InChI:  InChI=1S/C24H23NO3/c1-16(24(27)28)12-18-8-5-9-20(14-18)22-15-19(10-11-21(22)23(25)26)13-17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H2,25,26)(H,27,28)/t16-/m0/s1

Standard InChI Key:  PXRCDPVYRPKGGI-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4555962

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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: 4.31

#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: 4.22

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: 0.04

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