1-[2-(15,17,17-trichloro-2,5,8,11,14-pentaoxa-16,18,19-triaza-1,15,17-triphospha-bicyclo[13.3.1]nonadeca-1(19),15,17-trien-1-ylamino)-ethylamino]-anthraquinone

ID: ALA203418

PubChem CID: 11636184

Max Phase: Preclinical

Molecular Formula: C24H29Cl3N5O7P3

Molecular Weight: 698.81

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29Cl3N5O7P3/c25-40(26)30-41(27)32-42(31-40,39-17-15-37-13-11-35-10-12-36-14-16-38-41)29-9-8-28-21-7-3-6-20-22(21)24(34)19-5-2-1-4-18(19)23(20)33/h1-7,28-29H,8-17H2

Standard InChI Key:  COBFEIQVHLRLQY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA203418

   1-[2-[(15,17,17-Trichloro-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: 698.81

Molecular Weight (Monoisotopic): 697.0345

AlogP: 7.13

#Rotatable Bonds: 5

Polar Surface Area: 141.43

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 2.78

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.25

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