N1,N9-Di(3-(di((4,6-diamino-1,3,5-triazin-2-yl)methyl)amino)propyl)-1,9nonanediamine Heptachloride

ID: ALA543884

Chembl Id: CHEMBL543884

PubChem CID: 11093914

Max Phase: Preclinical

Molecular Formula: C31H57ClN24

Molecular Weight: 764.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1

Standard InChI:  InChI=1S/C31H56N24.ClH/c32-24-42-20(43-25(33)50-24)16-54(17-21-44-26(34)51-27(35)45-21)14-8-12-40-10-6-4-2-1-3-5-7-11-41-13-9-15-55(18-22-46-28(36)52-29(37)47-22)19-23-48-30(38)53-31(39)49-23;/h40-41H,1-19H2,(H4,32,33,42,43,50)(H4,34,35,44,45,51)(H4,36,37,46,47,52)(H4,38,39,48,49,53);1H

Standard InChI Key:  MEXCGHLLFUHGDO-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: 764.96

Molecular Weight (Monoisotopic): 764.5120

AlogP: -1.52

#Rotatable Bonds: 26

Polar Surface Area: 393.38

Molecular Species: BASE

HBA: 24

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.68

CX LogP: 1.03

CX LogD: -4.78

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: -0.43

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