Estramustine phosphate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Estramustine phosphate
Accession Number
DB14674
Description

A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.

Type
Small Molecule
Groups
Approved, Investigational
Structure
Thumb
Weight
Average: 520.38
Monoisotopic: 519.1344302
Chemical Formula
C23H32Cl2NO6P
Synonyms
  • Estramustine 17-(dihydrogen phosphate)
External IDs
  • BRN 1898199
  • Leo 299
  • LS 299
  • LS-299
  • NSC-89199

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

International/Other Brands
Estracyt

Categories

Drug Categories
Not Available
Classification
Not classified

Chemical Identifiers

UNII
MUZ9585Y7B
CAS number
4891-15-0
InChI Key
ADFOJJHRTBFFOF-RBRWEJTLSA-N
InChI
InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
IUPAC Name
{[(1S,3aS,3bR,9bS,11aS)-7-{[bis(2-chloroethyl)carbamoyl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}phosphonic acid
SMILES
[H][[email protected]@]12CC[[email protected]](OP(O)(O)=O)[[email protected]@]1(C)CC[[email protected]]1([H])C3=C(CC[[email protected]@]21[H])C=C(OC(=O)N(CCCl)CCCl)C=C3

References

General References
Not Available
ChemSpider
227633
BindingDB
50333645
ChEBI
68643
ChEMBL
CHEMBL1756
ZINC
ZINC000003938713
Wikipedia
Estramustine_phosphate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBreast Cancer1
2CompletedTreatmentHormone Resistant Prostate Cancer / Metastatic Hormone Refractory Prostate Cancer1
2Unknown StatusTreatmentProstate Cancer1
2WithdrawnTreatmentBreast Cancer1
1, 2CompletedTreatmentProstate Cancer2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000468 mg/mLALOGPS
logP4.23ALOGPS
logP4.98ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.3 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity127.09 m3·mol-1ChemAxon
Polarizability53.82 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on September 03, 2018 11:28 / Updated on June 12, 2020 10:53

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