4-demethyl-4-cholesteryloxycarbonylpenclomedine
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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
- 4-demethyl-4-cholesteryloxycarbonylpenclomedine
- DrugBank Accession Number
- DB15075
- Background
4-demethyl-4-cholesteryloxycarbonylpenclomedine is under investigation in clinical trial NCT01048008 (Study of 4-Demethylcholesteryloxycarbonylpenclomedine (DM-CHOC-PEN) in Patients With Advanced Cancer).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 724.02
Monoisotopic: 721.2025975 - Chemical Formula
- C35H48Cl5NO4
- Synonyms
- 4-DEMETHYLCHOLESTERYLOXYCARBONYLPENCLOMEDINE
- DM-CHOC-PEN
Pharmacology
- Indication
Not Available
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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. View sample adverse effects data in our new Data Library!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
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1S83F4T2WE
- CAS number
- 942149-56-6
- InChI Key
- ZJUUIXYKTPSIOH-LEZJFEBPSA-N
- InChI
- InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1
- IUPAC Name
- (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl carbonate
- SMILES
- COC1=C(Cl)C(OC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)=C(Cl)C(=N1)C(Cl)(Cl)Cl
References
- General References
- Not Available
- External Links
- ChemSpider
- 17283754
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Advanced Malignant Neoplasm / Brain Metastases 1 2 Completed Treatment Brain Metastases / Primary Brain Neoplasm 1 1 Completed Treatment Advanced Malignant Neoplasm 2 1 Completed Treatment Advanced Malignant Neoplasm / Brain Involvement 1 Not Available No Longer Available Not Available Advanced Malignant Neoplasm 1
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 1.26e-06 mg/mL ALOGPS logP 9.49 ALOGPS logP 12.14 Chemaxon logS -8.8 ALOGPS pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 57.65 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 185.5 m3·mol-1 Chemaxon Polarizability 78.79 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at May 20, 2019 14:47 / Updated at June 12, 2020 16:53