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

ID: ALA542936

Chembl Id: CHEMBL542936

PubChem CID: 45261636

Max Phase: Preclinical

Molecular Formula: C26H53ClN14

Molecular Weight: 560.80

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H52N14.ClH/c1-29-23-35-21(27)37-25(39-23)33-19-13-17-31-15-11-9-7-5-3-4-6-8-10-12-16-32-18-14-20-34-26-38-22(28)36-24(30-2)40-26;/h31-32H,3-20H2,1-2H3,(H4,27,29,33,35,37,39)(H4,28,30,34,36,38,40);1H

Standard InChI Key:  FHQHGMSMKRXWLJ-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: 560.80

Molecular Weight (Monoisotopic): 560.4499

AlogP: 2.69

#Rotatable Bonds: 25

Polar Surface Area: 201.56

Molecular Species: BASE

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.73

CX LogP: 3.37

CX LogD: -5.50

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: -0.35

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