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

ID: ALA536324

Chembl Id: CHEMBL536324

PubChem CID: 10974980

Max Phase: Preclinical

Molecular Formula: C39H73ClN24

Molecular Weight: 877.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(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/C39H72N24.ClH/c1-58(2)36-50-28(46-32(40)54-36)24-62(25-29-47-33(41)55-37(51-29)59(3)4)22-16-20-44-18-14-12-10-9-11-13-15-19-45-21-17-23-63(26-30-48-34(42)56-38(52-30)60(5)6)27-31-49-35(43)57-39(53-31)61(7)8;/h44-45H,9-27H2,1-8H3,(H2,40,46,50,54)(H2,41,47,51,55)(H2,42,48,52,56)(H2,43,49,53,57);1H

Standard InChI Key:  ZITNGGAHLBQJCT-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: 877.17

Molecular Weight (Monoisotopic): 876.6372

AlogP: 0.41

#Rotatable Bonds: 30

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: 4.96

CX LogD: -0.80

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: -0.48

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