N-{3-[12-(3-Amino-propylamino)-dodecylamino]-propyl}-N',N',N'',N''-tetramethyl-[1,3,5]triazine-2,4,6-triamine pentahydrochloride

ID: ALA545281

Chembl Id: CHEMBL545281

PubChem CID: 11762561

Max Phase: Preclinical

Molecular Formula: C25H54ClN9

Molecular Weight: 479.76

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H53N9.ClH/c1-33(2)24-30-23(31-25(32-24)34(3)4)29-22-16-21-28-19-14-12-10-8-6-5-7-9-11-13-18-27-20-15-17-26;/h27-28H,5-22,26H2,1-4H3,(H,29,30,31,32);1H

Standard InChI Key:  OHSXDWDNOPGASD-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: 479.76

Molecular Weight (Monoisotopic): 479.4424

AlogP: 3.23

#Rotatable Bonds: 23

Polar Surface Area: 107.26

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.77

CX LogP: 4.31

CX LogD: -3.53

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.44

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