N2-(3-[2-(3-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]propylamino)propyl]aminopropyl)-1,3,5-triazine-2,4,6-triamine Tetrahydrochloride

ID: ALA554860

Chembl Id: CHEMBL554860

PubChem CID: 45261629

Max Phase: Preclinical

Molecular Formula: C15H31ClN14

Molecular Weight: 406.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CNCCCNc1nc(N)nc(N)n1)NCCCNc1nc(N)nc(N)n1.Cl

Standard InChI:  InChI=1S/C15H30N14.ClH/c1-9(21-5-3-7-23-15-28-12(18)25-13(19)29-15)8-20-4-2-6-22-14-26-10(16)24-11(17)27-14;/h9,20-21H,2-8H2,1H3,(H5,16,17,22,24,26,27)(H5,18,19,23,25,28,29);1H

Standard InChI Key:  XKLSBJOEHJNTGN-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: 406.50

Molecular Weight (Monoisotopic): 406.2778

AlogP: -1.74

#Rotatable Bonds: 13

Polar Surface Area: 229.54

Molecular Species: BASE

HBA: 14

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.09

CX LogP: -0.95

CX LogD: -6.85

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.17

Np Likeness Score: -0.61

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