1,3-(oxytetraethylenoxy)-1,3,5,5-tetra(phenyloxy-2-{2-chloroethylimino})cyclotriphosphazatriene

ID: ALA199551

PubChem CID: 11693744

Max Phase: Preclinical

Molecular Formula: C44H52Cl4N7O9P3

Molecular Weight: 1057.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClCC/N=C\c1ccccc1OP12=NP(Oc3ccccc3/C=N\CCCl)(=NP(Oc3ccccc3/C=N\CCCl)(Oc3ccccc3/C=N\CCCl)=N1)OCCOCCOCCOCCO2

Standard InChI:  InChI=1S/C44H52Cl4N7O9P3/c45-17-21-49-33-37-9-1-5-13-41(37)61-65-53-66(62-42-14-6-2-10-38(42)34-50-22-18-46,60-32-30-58-28-26-56-25-27-57-29-31-59-65)55-67(54-65,63-43-15-7-3-11-39(43)35-51-23-19-47)64-44-16-8-4-12-40(44)36-52-24-20-48/h1-16,33-36H,17-32H2/b49-33-,50-34-,51-35-,52-36-

Standard InChI Key:  RKKMKDHCIZAAFX-RNQAHZIFSA-N

Molfile:  

     RDKit          2D

 67 72  0  0  0  0  0  0  0  0999 V2000
   -0.4953   -4.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -5.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -6.5839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -6.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -6.5831    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -5.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -5.3443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -6.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -7.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -8.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -7.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -8.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -7.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -8.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -8.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -7.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -8.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -6.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -4.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -4.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -4.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -5.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -6.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -6.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -7.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -6.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -6.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -6.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -7.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -7.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -8.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -7.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -7.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -7.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -6.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -6.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -5.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -5.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -5.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -5.4266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -5.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -5.5657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -8.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -8.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -8.5992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -8.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -8.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -8.5716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 32 33  2  0
 33 28  1  0
  8  9  1  0
  6 34  1  0
  9 10  2  0
 29 35  1  0
 10 11  1  0
 10 36  1  0
 11 12  2  0
  8 37  1  0
 12  7  1  0
  8 13  1  0
 38 39  2  0
 13 14  1  0
 39 40  1  0
 14 15  1  0
 40 41  2  0
 15 16  1  0
 41 42  1  0
 16 17  1  0
 42 43  2  0
 43 38  1  0
 17 18  1  0
 43 44  1  0
 37 38  1  0
 18 19  1  0
 19 20  1  0
 45 46  2  0
 20 21  1  0
 46 47  1  0
 21 22  1  0
 47 48  2  0
 22 23  1  0
 48 49  1  0
 23 24  1  0
 49 50  2  0
 50 45  1  0
 24 25  1  0
 46 51  1  0
 36 45  1  0
 25 10  1  0
 34 52  2  0
  5  6  2  0
 52 53  1  0
 12 26  1  0
 53 54  1  0
  6  1  1  0
 54 55  1  0
 12 27  1  0
 35 56  2  0
  1  2  2  0
 56 57  1  0
 26 28  1  0
 57 58  1  0
 27  1  1  0
 58 59  1  0
  3  4  2  0
 44 60  2  0
 28 29  2  0
 60 61  1  0
 61 62  1  0
 29 30  1  0
 62 63  1  0
  4  5  1  0
 51 64  2  0
 30 31  2  0
 64 65  1  0
  2  3  1  0
 65 66  1  0
 31 32  1  0
 66 67  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA199551

   N-(2-chloroethyl)-1-[2-[[15,17,17-tris[2-(2-chloroethyliminomethyl)phenoxy]-2,5,8,11,14-pentaoxa-16,18,19-triaza-1lambda5,15lambda5,17lambda5-triphosphabicyclo[13.3.1]nonadeca-1(19),15,17-trien-1-yl]oxy]phenyl]methanimine

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: 1057.67

Molecular Weight (Monoisotopic): 1055.1793

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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