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

ID: ALA542932

Chembl Id: CHEMBL542932

PubChem CID: 11761925

Max Phase: Preclinical

Molecular Formula: C22H48ClN9

Molecular Weight: 437.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl

Standard InChI:  InChI=1S/C22H47N9.ClH/c1-25-21-29-20(24)30-22(31-21)28-19-13-18-27-16-11-9-7-5-3-2-4-6-8-10-15-26-17-12-14-23;/h26-27H,2-19,23H2,1H3,(H4,24,25,28,29,30,31);1H

Standard InChI Key:  RPIKZYFTQLFWSM-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: 437.68

Molecular Weight (Monoisotopic): 437.3954

AlogP: 2.73

#Rotatable Bonds: 22

Polar Surface Area: 138.83

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.78

CX LogP: 2.74

CX LogD: -5.36

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.15

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