ID: ALA4744296

Max Phase: Preclinical

Molecular Formula: C21H27ClN4O3

Molecular Weight: 382.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl

Standard InChI:  InChI=1S/C21H26N4O3.ClH/c1-23(2)13-7-4-8-14-28-21-19-15-18(25(26)27)11-12-20(19)24(22-21)16-17-9-5-3-6-10-17;/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3;1H

Standard InChI Key:  PMVBEBSNVKGPES-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: 382.46

Molecular Weight (Monoisotopic): 382.2005

AlogP: 4.10

#Rotatable Bonds: 10

Polar Surface Area: 73.43

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 4.56

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.30

Np Likeness Score: -1.50

References

1. Ibáñez-Escribano A,Reviriego F,Vela N,Fonseca-Berzal C,Nogal-Ruiz JJ,Arán VJ,Escario JA,Gómez-Barrio A.  (2021)  Promising hit compounds against resistant trichomoniasis: Synthesis and antiparasitic activity of 3-(ω-aminoalkoxy)-1-benzyl-5-nitroindazoles.,  37  [PMID:33556576] [10.1016/j.bmcl.2021.127843]

Source

Source(1):

• Scientific Literature