1-{2-[1,3-(Oxytetraethylenoxy)-3,5,5-tri(2-chloroethylamine)cyclotriphosphazatrien-1-yl]aminoethylamino}anthraquinone

ID: ALA199933

PubChem CID: 11556904

Max Phase: Preclinical

Molecular Formula: C30H44Cl3N8O7P3

Molecular Weight: 828.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c(NCCNP34=NP(NCCCl)(=NP(NCCCl)(NCCCl)=N3)OCCOCCOCCOCCO4)cccc21

Standard InChI:  InChI=1S/C30H44Cl3N8O7P3/c31-8-11-35-49(36-12-9-32)39-50(37-13-10-33)41-51(40-49,48-23-21-46-19-17-44-16-18-45-20-22-47-50)38-15-14-34-27-7-3-6-26-28(27)30(43)25-5-2-1-4-24(25)29(26)42/h1-7,34-38H,8-23H2

Standard InChI Key:  YFWLZJMSNJAZQQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA199933

   1-[2-[[15,17,17-Tris(2-chloroethylamino)-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]amino]ethylamino]anthracene-9,10-dione

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: 828.01

Molecular Weight (Monoisotopic): 826.1611

AlogP: 5.90

#Rotatable Bonds: 14

Polar Surface Area: 177.52

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.33

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: -0.16

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