N2,N4,N6-tris(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine

ID: ALA381819

Chembl Id: CHEMBL381819

PubChem CID: 5131257

Max Phase: Preclinical

Molecular Formula: C21H15Cl3N6

Molecular Weight: 457.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)c1

Standard InChI:  InChI=1S/C21H15Cl3N6/c22-13-4-1-7-16(10-13)25-19-28-20(26-17-8-2-5-14(23)11-17)30-21(29-19)27-18-9-3-6-15(24)12-18/h1-12H,(H3,25,26,27,28,29,30)

Standard InChI Key:  SFGFXRVWXGNXMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA381819

   N2,N4,N6-tris(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine

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: 457.75

Molecular Weight (Monoisotopic): 456.0424

AlogP: 7.06

#Rotatable Bonds: 6

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.99

CX Basic pKa: 4.07

CX LogP: 8.02

CX LogD: 8.02

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.84

References

1. McKay GA, Reddy R, Arhin F, Belley A, Lehoux D, Moeck G, Sarmiento I, Parr TR, Gros P, Pelletier J, Far AR..  (2006)  Triaminotriazine DNA helicase inhibitors with antibacterial activity.,  16  (5): [PMID:16343901] [10.1016/j.bmcl.2005.11.076]

Source

Source(1):

• Scientific Literature