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

Identification

Name
Bencyclane
Accession Number
DB13488
Type
Small Molecule
Groups
Experimental
Description

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.

Structure
Thumb
Synonyms
  • 3-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylamin
  • Benciclano
  • Bencyclanum
Product Ingredients
IngredientUNIICASInChI Key
Bencyclane fumarateOZN2MG334O14286-84-1LSTKNZAMFRGXCG-WLHGVMLRSA-N
Categories
UNII
6I97Z6S135
CAS number
2179-37-5
Weight
Average: 289.463
Monoisotopic: 289.240564622
Chemical Formula
C19H31NO
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(R)-warfarinThe metabolism of Bencyclane can be decreased when combined with (R)-warfarin.
(S)-WarfarinThe metabolism of (S)-Warfarin can be decreased when combined with Bencyclane.
2,4-thiazolidinedioneThe risk or severity of hypoglycemia can be increased when Bencyclane is combined with 2,4-thiazolidinedione.
3,5-diiodothyropropionic acidThe metabolism of Bencyclane can be decreased when combined with 3,5-diiodothyropropionic acid.
4-hydroxycoumarinThe metabolism of 4-hydroxycoumarin can be decreased when combined with Bencyclane.
5-androstenedioneThe metabolism of Bencyclane can be decreased when combined with 5-androstenedione.
6-Deoxyerythronolide BThe metabolism of Bencyclane can be decreased when combined with 6-Deoxyerythronolide B.
6-O-benzylguanineThe metabolism of Bencyclane can be decreased when combined with 6-O-benzylguanine.
AbafunginThe therapeutic efficacy of Abafungin can be increased when used in combination with Bencyclane.
AbemaciclibThe metabolism of Bencyclane can be decreased when combined with Abemaciclib.
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
2222
ChEBI
135205
ChEMBL
CHEMBL2110767
Wikipedia
Bencyclane
ATC Codes
C04AX11 — Bencyclane

Clinical Trials

Clinical Trials
Not Available

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Monocyclic benzene moiety / Tertiary aliphatic amine / Tertiary amine / Ether / Dialkyl ether / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Enzymes

Kind
Protein
Organism
Human
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. [PubMed:22039822]

Drug created on June 23, 2017 14:43 / Updated on November 02, 2018 09:12