Biphenyl-4-carboxylic acid [(S)-1-(1-cyano-cyclopropylcarbamoyl)-2-pyridin-3-yl-ethyl]-amide

ID: ALA4228861

Chembl Id: CHEMBL4228861

PubChem CID: 145989707

Max Phase: Preclinical

Molecular Formula: C25H22N4O2

Molecular Weight: 410.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C25H22N4O2/c26-17-25(12-13-25)29-24(31)22(15-18-5-4-14-27-16-18)28-23(30)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-11,14,16,22H,12-13,15H2,(H,28,30)(H,29,31)/t22-/m0/s1

Standard InChI Key:  KGWCBORIZBPTEG-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4228861

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.48

Molecular Weight (Monoisotopic): 410.1743

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 94.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.42

CX Basic pKa: 4.92

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.88

References

1. Nizi E, Sferrazza A, Fabbrini D, Nardi V, Andreini M, Graziani R, Gennari N, Bresciani A, Paonessa G, Harper S..  (2018)  Peptidomimetic nitrile inhibitors of malarial protease falcipain-2 with high selectivity against human cathepsins.,  28  (9): [PMID:29615344] [10.1016/j.bmcl.2018.03.069]

Source

Source(1):

• Scientific Literature