N-{3-[12-(3-Amino-propylamino)-dodecylamino]-propyl}-N',N'-dimethyl-[1,3,5]triazine-2,4,6-triaminetetrahydrochloride

ID: ALA541322

Chembl Id: CHEMBL541322

PubChem CID: 10917380

Max Phase: Preclinical

Molecular Formula: C23H50ClN9

Molecular Weight: 451.71

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H49N9.ClH/c1-32(2)23-30-21(25)29-22(31-23)28-20-14-19-27-17-12-10-8-6-4-3-5-7-9-11-16-26-18-13-15-24;/h26-27H,3-20,24H2,1-2H3,(H3,25,28,29,30,31);1H

Standard InChI Key:  NXVUPBJNEAIKPF-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: 451.71

Molecular Weight (Monoisotopic): 451.4111

AlogP: 2.75

#Rotatable Bonds: 22

Polar Surface Area: 130.04

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.78

CX LogP: 3.37

CX LogD: -4.65

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -0.60

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