Estramustine phosphate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Estramustine phosphate
- DrugBank Accession Number
- DB14674
- Background
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
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- International/Other Brands
- Estracyt
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
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][C@@]12CC[C@H](OP(O)(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)N(CCCl)CCCl)C=C3
References
- General References
- Not Available
- External Links
- ChemSpider
- 227633
- BindingDB
- 50333645
- ChEBI
- 68643
- ChEMBL
- CHEMBL1756
- ZINC
- ZINC000003938713
- Wikipedia
- Estramustine_phosphate
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Breast Cancer 1 2 Completed Treatment Hormone Resistant Prostate Cancer / Metastatic Prostate Cancer 1 2 Unknown Status Treatment Prostate Cancer 1 2 Withdrawn Treatment Breast Cancer 1 1, 2 Completed Treatment Prostate Cancer 2
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
Property Value Source Water Solubility 0.000468 mg/mL ALOGPS logP 4.23 ALOGPS logP 4.98 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.3 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 127.09 m3·mol-1 Chemaxon Polarizability 53.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at September 03, 2018 17:28 / Updated at June 12, 2020 16:53