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

ID: ALA203057

Chembl Id: CHEMBL203057

PubChem CID: 44408571

Max Phase: Preclinical

Molecular Formula: C26H23F4N7

Molecular Weight: 509.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(Nc2nc(Nc3ccc(F)c(F)c3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1F

Standard InChI:  InChI=1S/C26H23F4N7/c27-20-8-6-18(14-22(20)29)31-24-33-25(32-19-7-9-21(28)23(30)15-19)35-26(34-24)37-12-10-36(11-13-37)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2,(H2,31,32,33,34,35)

Standard InChI Key:  HSOYFRJESMELNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA203057

   6-(4-benzylpiperazin-1-yl)-N2,N4-bis(3,4-difluorophenyl)-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: 509.51

Molecular Weight (Monoisotopic): 509.1951

AlogP: 5.24

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.10

CX Basic pKa: 7.30

CX LogP: 7.02

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.57

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