N2-(3-((12-((3-((4Amino,6-(dimethylamino)-1,3,5-triazin-2-yl)amino)propyl)amino)dodecyl)amino)-propyl)N4-methyl-1,3,5-triazine-4,2,6-triamine pentaahydrochloride

ID: ALA544581

Chembl Id: CHEMBL544581

PubChem CID: 10952064

Max Phase: Preclinical

Molecular Formula: C28H57ClN14

Molecular Weight: 588.85

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1.Cl

Standard InChI:  InChI=1S/C28H56N14.ClH/c1-41(2)27-37-23(29)35-25(39-27)33-21-15-19-31-17-13-11-9-7-5-6-8-10-12-14-18-32-20-16-22-34-26-36-24(30)38-28(40-26)42(3)4;/h31-32H,5-22H2,1-4H3,(H3,29,33,35,37,39)(H3,30,34,36,38,40);1H

Standard InChI Key:  LUOBHUHAQOHCDN-UHFFFAOYSA-N

Associated Targets(non-human)

AT1 Adenosine transporter 1 (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma brucei rhodesiense (7991 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma brucei brucei (13300 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 588.85Molecular Weight (Monoisotopic): 588.4812AlogP: 2.74#Rotatable Bonds: 25
Polar Surface Area: 183.98Molecular Species: BASEHBA: 14HBD: 6
#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: 10.73CX LogP: 4.64CX LogD: -4.08
Aromatic Rings: 2Heavy Atoms: 42QED Weighted: 0.09Np Likeness Score: -0.52

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