N2,N4-bis(4-fluorophenyl)-N6-(2-morpholinoethyl)-1,3,5-triazine-2,4,6-triamine

ID: ALA380861

Chembl Id: CHEMBL380861

PubChem CID: 44408452

Max Phase: Preclinical

Molecular Formula: C21H23F2N7O

Molecular Weight: 427.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)cc3)n2)cc1

Standard InChI:  InChI=1S/C21H23F2N7O/c22-15-1-5-17(6-2-15)25-20-27-19(24-9-10-30-11-13-31-14-12-30)28-21(29-20)26-18-7-3-16(23)4-8-18/h1-8H,9-14H2,(H3,24,25,26,27,28,29)

Standard InChI Key:  XARHVILHYGKXGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA380861

   N2,N4-bis(4-fluorophenyl)-N6-(2-morpholinoethyl)-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: 427.46

Molecular Weight (Monoisotopic): 427.1932

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 87.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: 6.16

CX LogP: 4.33

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.51

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