4-demethyl-4-cholesteryloxycarbonylpenclomedine

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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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

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
ChemSpider
17283754

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdvanced Malignant Neoplasm / Brain Metastases1
2CompletedTreatmentBrain Metastases / Primary Brain Neoplasm1
1CompletedTreatmentAdvanced Malignant Neoplasm2
1CompletedTreatmentAdvanced Malignant Neoplasm / Brain Involvement1
Not AvailableNo Longer AvailableNot AvailableAdvanced Malignant Neoplasm1

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 Solubility1.26e-06 mg/mLALOGPS
logP9.49ALOGPS
logP12.14Chemaxon
logS-8.8ALOGPS
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area57.65 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity185.5 m3·mol-1Chemaxon
Polarizability78.79 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-00di-0021500900-f1e195a3fd0fc6363c9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0004000900-ff0ea279368329e22ef8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9023601300-d77f44a45ca55993a632
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1003105900-92a925e96295774e507f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9004102300-d42cb0774be057eabd77
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-4334903100-f4b7ad34fc36eaef455c
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:47 / Updated at June 12, 2020 16:53