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

ID: ALA543639

Chembl Id: CHEMBL543639

PubChem CID: 45261588

Max Phase: Preclinical

Molecular Formula: C16H33ClN14

Molecular Weight: 420.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1nc(N)nc(NCCCNCCCCNCCCNc2nc(N)nc(N)n2)n1

Standard InChI:  InChI=1S/C16H32N14.ClH/c17-11-25-12(18)28-15(27-11)23-9-3-7-21-5-1-2-6-22-8-4-10-24-16-29-13(19)26-14(20)30-16;/h21-22H,1-10H2,(H5,17,18,23,25,27,28)(H5,19,20,24,26,29,30);1H

Standard InChI Key:  MNUGKPQCEWFGNM-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: 420.53

Molecular Weight (Monoisotopic): 420.2934

AlogP: -1.35

#Rotatable Bonds: 15

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: -0.79

CX LogD: -9.79

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.16

Np Likeness Score: -0.51

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