N2,N4-bis(3,4-difluorophenyl)-6-(4-(2-phenoxyethyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine

ID: ALA203999

Chembl Id: CHEMBL203999

PubChem CID: 44408570

Max Phase: Preclinical

Molecular Formula: C27H25F4N7O

Molecular Weight: 539.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(Nc2nc(Nc3ccc(F)c(F)c3)nc(N3CCN(CCOc4ccccc4)CC3)n2)cc1F

Standard InChI:  InChI=1S/C27H25F4N7O/c28-21-8-6-18(16-23(21)30)32-25-34-26(33-19-7-9-22(29)24(31)17-19)36-27(35-25)38-12-10-37(11-13-38)14-15-39-20-4-2-1-3-5-20/h1-9,16-17H,10-15H2,(H2,32,33,34,35,36)

Standard InChI Key:  JHEASVVDMGDTRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA203999

   N2,N4-bis(3,4-difluorophenyl)-6-(4-(2-phenoxyethyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine

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: 539.54

Molecular Weight (Monoisotopic): 539.2057

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 78.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.10

CX Basic pKa: 7.09

CX LogP: 6.94

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.58

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