ID: ALA4793916

Max Phase: Preclinical

Molecular Formula: C17H22BrCl3N2O

Molecular Weight: 383.72

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1

Standard InChI:  InChI=1S/C17H20BrClN2O.2ClH/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12;;/h1-4,9,12,20-21H,5-8,10-11H2;2*1H

Standard InChI Key:  PKHDVCAJNNWLPS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 383.72

Molecular Weight (Monoisotopic): 382.0448

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 37.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.38

CX LogP: 3.64

CX LogD: -0.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.05

References

1. Pereira GAN,da Silva EB,Braga SFP,Leite PG,Martins LC,Vieira RP,Soh WT,Villela FS,Costa FMR,Ray D,de Andrade SF,Brandstetter H,Oliveira RB,Caffrey CR,Machado FS,Ferreira RS.  (2019)  Discovery and characterization of trypanocidal cysteine protease inhibitors from the 'malaria box'.,  179  [PMID:31284086] [10.1016/j.ejmech.2019.06.062]

Source

Source(1):

• Scientific Literature