N1,N9-Di(3-(((4,6-(dimethylamino-1,3,5-triazin-2-yl)methyl)amino)propyl)-1,12dodecanediamine Heptachloride

ID: ALA544580

Chembl Id: CHEMBL544580

PubChem CID: 45261604

Max Phase: Preclinical

Molecular Formula: C42H79ClN24

Molecular Weight: 919.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1.Cl

Standard InChI:  InChI=1S/C42H78N24.ClH/c1-43-35-53-31(54-36(44-2)61-35)27-65(28-32-55-37(45-3)62-38(46-4)56-32)25-19-23-51-21-17-15-13-11-9-10-12-14-16-18-22-52-24-20-26-66(29-33-57-39(47-5)63-40(48-6)58-33)30-34-59-41(49-7)64-42(50-8)60-34;/h51-52H,9-30H2,1-8H3,(H2,43,44,53,54,61)(H2,45,46,55,56,62)(H2,47,48,57,58,63)(H2,49,50,59,60,64);1H

Standard InChI Key:  HKCBMFVSGUQGHR-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: 919.25

Molecular Weight (Monoisotopic): 918.6841

AlogP: 3.33

#Rotatable Bonds: 37

Polar Surface Area: 281.46

Molecular Species: BASE

HBA: 24

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.68

CX LogP: 4.99

CX LogD: -0.76

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.03

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