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

ID: ALA553511

Chembl Id: CHEMBL553511

PubChem CID: 45261632

Max Phase: Preclinical

Molecular Formula: C39H73ClN24

Molecular Weight: 877.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C39H72N24.ClH/c1-40-32-50-28(51-33(41-2)58-32)24-62(25-29-52-34(42-3)59-35(43-4)53-29)22-16-20-48-18-14-12-10-9-11-13-15-19-49-21-17-23-63(26-30-54-36(44-5)60-37(45-6)55-30)27-31-56-38(46-7)61-39(47-8)57-31;/h48-49H,9-27H2,1-8H3,(H2,40,41,50,51,58)(H2,42,43,52,53,59)(H2,44,45,54,55,60)(H2,46,47,56,57,61);1H

Standard InChI Key:  AAGICQQVJWSSSZ-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: 2.15

#Rotatable Bonds: 34

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: 3.73

CX LogD: -2.02

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: -0.36

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