N2-(3-[9-(3-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]propyl-amino)nonyl]aminopropyl)-1,3,5-triazine-2,4,6-triamine Tetrahydrochloride

ID: ALA543641

Chembl Id: CHEMBL543641

PubChem CID: 10874641

Max Phase: Preclinical

Molecular Formula: C21H43ClN14

Molecular Weight: 490.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1

Standard InChI:  InChI=1S/C21H42N14.ClH/c22-16-30-17(23)33-20(32-16)28-14-8-12-26-10-6-4-2-1-3-5-7-11-27-13-9-15-29-21-34-18(24)31-19(25)35-21;/h26-27H,1-15H2,(H5,22,23,28,30,32,33)(H5,24,25,29,31,34,35);1H

Standard InChI Key:  CIHOMGHQSSRGMD-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: 490.67

Molecular Weight (Monoisotopic): 490.3717

AlogP: 0.60

#Rotatable Bonds: 20

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: 10.77

CX LogP: 1.43

CX LogD: -7.57

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: -0.41

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