1,3-(oxytetraethylenoxy)-1,3,5,5-tetrachlorocyclotriphosphazatriene

ID: ALA382267

PubChem CID: 15203149

Max Phase: Preclinical

Molecular Formula: C8H16Cl4N3O5P3

Molecular Weight: 468.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClP1(Cl)=NP2(Cl)=NP(Cl)(=N1)OCCOCCOCCOCCO2

Standard InChI:  InChI=1S/C8H16Cl4N3O5P3/c9-21(10)13-22(11)15-23(12,14-21)20-8-6-18-4-2-16-1-3-17-5-7-19-22/h1-8H2

Standard InChI Key:  YXXZLWFIRYHKLU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.3061    1.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    0.8971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    0.8978    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    2.1370    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    0.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    2.7268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    2.7268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    1.3112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.3154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  4  1  0
  6 20  1  0
  1  2  2  0
  6 21  1  0
  2  3  1  0
  2 22  1  0
  3  4  2  0
  4 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA382267

   1,15,17,17-Tetrachloro-2,5,8,11,14-pentaoxa-16,18,19-triaza-1lambda5,15lambda5,17lambda5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-triene

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: 468.97

Molecular Weight (Monoisotopic): 466.9057

AlogP: 5.89

#Rotatable Bonds: ┄

Polar Surface Area: 83.23

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -0.23

References

1. Siwy M, Sek D, Kaczmarczyk B, Jaroszewicz I, Nasulewicz A, Pelczyñska M, Nevozhay D, Opolski A..  (2006)  Synthesis and in vitro antileukemic activity of some new 1,3-(oxytetraethylenoxy)cyclotriphosphazene derivatives.,  49  (2): [PMID:16420065] [10.1021/jm0490078]

Source

Source(1):

• Scientific Literature