N2-(3-((9-((3-((4-Amino-6-(methylamino)-1,3,5-triazin-2-yl)amino)propyl)amino)nonyl)amino)-propyl)N4,N4-dimethyl-1,3,5-triazine-4,2,6-triamine Tetrahydrochloride

ID: ALA539797

Chembl Id: CHEMBL539797

PubChem CID: 45264890

Max Phase: Preclinical

Molecular Formula: C25H51ClN14

Molecular Weight: 546.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1.Cl

Standard InChI:  InChI=1S/C25H50N14.ClH/c1-38(2)24-34-20(26)32-22(36-24)30-18-12-16-28-14-10-8-6-5-7-9-11-15-29-17-13-19-31-23-33-21(27)35-25(37-23)39(3)4;/h28-29H,5-19H2,1-4H3,(H3,26,30,32,34,36)(H3,27,31,33,35,37);1H

Standard InChI Key:  OXZXPDPLCZCIDH-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: 546.77

Molecular Weight (Monoisotopic): 546.4343

AlogP: 1.57

#Rotatable Bonds: 22

Polar Surface Area: 183.98

Molecular Species: BASE

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.73

CX LogP: 3.31

CX LogD: -5.41

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: -0.56

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