ID: ALA2335502

Max Phase: Preclinical

Molecular Formula: C19H29ClN6

Molecular Weight: 340.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.c1cncc(CNCCN2CCNCc3cccc(n3)CNCC2)c1

Standard InChI:  InChI=1S/C19H28N6.ClH/c1-4-18-15-22-8-11-25(12-9-23-16-19(5-1)24-18)10-7-21-14-17-3-2-6-20-13-17;/h1-6,13,21-23H,7-12,14-16H2;1H

Standard InChI Key:  JVDODCRHKCTYJY-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: 340.48

Molecular Weight (Monoisotopic): 340.2375

AlogP: 0.76

#Rotatable Bonds: 5

Polar Surface Area: 65.11

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.93

CX LogP: 0.02

CX LogD: -3.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.99

References

1. Marín C, Clares MP, Ramírez-Macías I, Blasco S, Olmo F, Soriano C, Verdejo B, Rosales MJ, Gomez-Herrera D, García-España E, Sánchez-Moreno M..  (2013)  In vitro activity of scorpiand-like azamacrocycle derivatives in promastigotes and intracellular amastigotes of Leishmania infantum and Leishmania braziliensis.,  62  [PMID:23395967] [10.1016/j.ejmech.2013.01.001]

2. Olmo F, Marín C, Clares MP, Blasco S, Albelda MT, Soriano C, Gutiérrez-Sánchez R, Arrebola-Vargas F, García-España E, Sánchez-Moreno M..  (2013)  Scorpiand-like azamacrocycles prevent the chronic establishment of Trypanosoma cruzi in a murine model.,  70  [PMID:24158012] [10.1016/j.ejmech.2013.09.048]

Source

Source(1):

• Scientific Literature