NAV

Penclomedine

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

Identification

Generic Name
Penclomedine
DrugBank Accession Number
DB12987
Background

Penclomedine has been used in trials studying the treatment of Lymphoma and Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 325.39
Monoisotopic: 322.8841169
Chemical Formula
C8H6Cl5NO2
Synonyms
Not Available
External IDs
  • NSC-338720
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Penclomedine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Penclomedine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Penclomedine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Penclomedine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Penclomedine is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Halopyridines
Direct Parent
Polyhalopyridines
Alternative Parents
Alkyl aryl ethers / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives / Alkyl chlorides
Substituents
Alkyl aryl ether / Alkyl chloride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
66Q80IL7CW
CAS number
108030-77-9
InChI Key
DZVPGIORVGSQMC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3
IUPAC Name
3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine
SMILES
COC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl

References

General References
Not Available
PubChem Compound
60203
PubChem Substance
347829126
ChemSpider
54283
ChEMBL
CHEMBL273124
ZINC
ZINC000000003868

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentLymphoma / Unspecified Adult Solid Tumor, Protocol Specific1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.0217 mg/mLALOGPS
logP4.75ALOGPS
logP4.13Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)-0.92Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area31.35 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity66.86 m3·mol-1Chemaxon
Polarizability26.52 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-0193000000-51dbd1aca8d6f2305499
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-f339e9d1b67e2dad635f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-9312a6b59f8476d0526f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-b88120cb5a2c9d30991f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00oc-4591000000-35cdb12428a21e16d381
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-85e3a6d5bb1e6ec6d8c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0029000000-283210731cce95ca73f7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.26163
predicted
DeepCCS 1.0 (2019)
[M+H]+159.61963
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.71278
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:48 / Updated at June 12, 2020 16:53