ID: ALA4229174

Max Phase: Preclinical

Molecular Formula: C25H21ClN4O2

Molecular Weight: 444.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1(NC(=O)C(Cc2ccc(Cl)nc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C25H21ClN4O2/c26-22-11-6-17(15-28-22)14-21(24(32)30-25(16-27)12-13-25)29-23(31)20-9-7-19(8-10-20)18-4-2-1-3-5-18/h1-11,15,21H,12-14H2,(H,29,31)(H,30,32)

Standard InChI Key:  VTRYBGRQIHBWLL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 444.92

Molecular Weight (Monoisotopic): 444.1353

AlogP: 3.92

#Rotatable Bonds: 7

Polar Surface Area: 94.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.18

CX Basic pKa: 0.93

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -0.94

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