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

ID: ALA538771

Chembl Id: CHEMBL538771

PubChem CID: 11730003

Max Phase: Preclinical

Molecular Formula: C18H35ClN14

Molecular Weight: 446.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1nc(N)nc(NCCCNC2CCC(NCCCNc3nc(N)nc(N)n3)CC2)n1

Standard InChI:  InChI=1S/C18H34N14.ClH/c19-13-27-14(20)30-17(29-13)25-9-1-7-23-11-3-5-12(6-4-11)24-8-2-10-26-18-31-15(21)28-16(22)32-18;/h11-12,23-24H,1-10H2,(H5,19,20,25,27,29,30)(H5,21,22,26,28,31,32);1H

Standard InChI Key:  ONRVKELXKUCGEK-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: 446.57

Molecular Weight (Monoisotopic): 446.3091

AlogP: -0.82

#Rotatable Bonds: 12

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: 15.75

CX LogP: -0.26

CX LogD: -9.46

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.19

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