NAV

Bencyclane

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

Identification

Generic Name
Bencyclane
DrugBank Accession Number
DB13488
Background

A vasodilator agent found to be effective in a variety of peripheral circulation disorders. It has various other potentially useful pharmacological effects. Its mechanism may involve block of calcium channels.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 289.463
Monoisotopic: 289.240564622
Chemical Formula
C19H31NO
Synonyms
  • 3-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylamin
  • Benciclano
  • Bencyclane
  • Bencyclanum
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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
AbametapirThe serum concentration of Bencyclane can be increased when it is combined with Abametapir.
AcarboseThe risk or severity of hypoglycemia can be increased when Bencyclane is combined with Acarbose.
AcebutololAcebutolol may increase the arrhythmogenic activities of Bencyclane.
AceclofenacThe risk or severity of hyperkalemia can be increased when Aceclofenac is combined with Bencyclane.
AcemetacinThe risk or severity of hyperkalemia can be increased when Bencyclane is combined with Acemetacin.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bencyclane fumarateOZN2MG334O14286-84-1LSTKNZAMFRGXCG-WLHGVMLRSA-N

Categories

ATC Codes
C04AX11 — Bencyclane
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Trialkylamines / Dialkyl ethers / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aromatic homomonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6I97Z6S135
CAS number
2179-37-5
InChI Key
FYJJXENSONZJRG-UHFFFAOYSA-N
InChI
InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
IUPAC Name
{3-[(1-benzylcycloheptyl)oxy]propyl}dimethylamine
SMILES
CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1

References

General References
Not Available
ChemSpider
2222
RxNav
1367
ChEBI
135205
ChEMBL
CHEMBL2110767
ZINC
ZINC000001999382
Wikipedia
Bencyclane

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000361 mg/mLALOGPS
logP5.07ALOGPS
logP4.38Chemaxon
logS-5.9ALOGPS
pKa (Strongest Basic)9.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.47 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity90.77 m3·mol-1Chemaxon
Polarizability35.88 Å3Chemaxon
Number of Rings2Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-7900000000-3c65d40c3acf50fe5261
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3590000000-c21df16c6164550d9052
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9570000000-7b60bb7cbb6ec653cdfe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052n-9400000000-962120a12cbfe2e4dbf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-1900000000-0f97982f2dcd9ba96023
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-9bf988f982b012b28943
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]-182.265631
predicted
DarkChem Lite v0.1.0
[M-H]-168.11122
predicted
DeepCCS 1.0 (2019)
[M+H]+183.624131
predicted
DarkChem Lite v0.1.0
[M+H]+170.46922
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.932931
predicted
DarkChem Lite v0.1.0
[M+Na]+176.56236
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Uesawa Y, Takeuchi T, Mohri K: Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17. [Article]

Drug created at June 23, 2017 20:43 / Updated at February 21, 2021 18:54