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

ID: ALA541581

Chembl Id: CHEMBL541581

PubChem CID: 10931010

Max Phase: Preclinical

Molecular Formula: C42H79ClN24

Molecular Weight: 919.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)n1.Cl

Standard InChI:  InChI=1S/C42H78N24.ClH/c1-61(2)39-53-31(49-35(43)57-39)27-65(28-32-50-36(44)58-40(54-32)62(3)4)25-19-23-47-21-17-15-13-11-9-10-12-14-16-18-22-48-24-20-26-66(29-33-51-37(45)59-41(55-33)63(5)6)30-34-52-38(46)60-42(56-34)64(7)8;/h47-48H,9-30H2,1-8H3,(H2,43,49,53,57)(H2,44,50,54,58)(H2,45,51,55,59)(H2,46,52,56,60);1H

Standard InChI Key:  LXQCTBVVAZPSHK-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: 1.58

#Rotatable Bonds: 33

Polar Surface Area: 302.26

Molecular Species: BASE

HBA: 24

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.68

CX LogP: 6.22

CX LogD: 0.46

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.46

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