N-{3-[9-(3-Amino-propylamino)-nonylamino]-propyl}-N',N''-dimethyl-[1,3,5]triazine-2,4,6-triamine pentahydrochloride

ID: ALA554895

Chembl Id: CHEMBL554895

PubChem CID: 45261600

Max Phase: Preclinical

Molecular Formula: C20H44ClN9

Molecular Weight: 409.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCN)n1.Cl

Standard InChI:  InChI=1S/C20H43N9.ClH/c1-22-18-27-19(23-2)29-20(28-18)26-17-11-16-25-14-9-7-5-3-4-6-8-13-24-15-10-12-21;/h24-25H,3-17,21H2,1-2H3,(H3,22,23,26,27,28,29);1H

Standard InChI Key:  YABSLXWWAYOPGA-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: 409.63

Molecular Weight (Monoisotopic): 409.3641

AlogP: 2.02

#Rotatable Bonds: 20

Polar Surface Area: 124.84

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.71

CX LogP: 1.70

CX LogD: -6.31

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.18

Np Likeness Score: -0.26

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