N2-(3-((12-((3-((4,6-Di(methylamino)-1,3,5-triazin-2-yl)amino)propyl)amino)dodecyl)amino)-propyl)N4,N6-dimethyl-1,3,5-triazine-4,2,6-triamine pentaahydrochloride

ID: ALA542698

Chembl Id: CHEMBL542698

PubChem CID: 10897223

Max Phase: Preclinical

Molecular Formula: C28H57ClN14

Molecular Weight: 588.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl

Standard InChI:  InChI=1S/C28H56N14.ClH/c1-29-23-37-24(30-2)40-27(39-23)35-21-15-19-33-17-13-11-9-7-5-6-8-10-12-14-18-34-20-16-22-36-28-41-25(31-3)38-26(32-4)42-28;/h33-34H,5-22H2,1-4H3,(H3,29,30,35,37,39,40)(H3,31,32,36,38,41,42);1H

Standard InChI Key:  KPUUGPJTBSMYJE-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

Calculated Properties

Molecular Weight: 588.85

Molecular Weight (Monoisotopic): 588.4812

AlogP: 3.61

#Rotatable Bonds: 27

Polar Surface Area: 173.58

Molecular Species: BASE

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.73

CX LogP: 3.97

CX LogD: -4.74

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.07

Np Likeness Score: -0.25

References

1. Klenke B, Stewart M, Barrett MP, Brun R, Gilbert IH..  (2001)  Synthesis and biological evaluation of s-triazine substituted polyamines as potential new anti-trypanosomal drugs.,  44  (21): [PMID:11585449] [10.1021/jm010854+]

Source

Source(1):

• Scientific Literature