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Identification
NameEPIBATIDINE
Accession NumberDB07720
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 208.687
Monoisotopic: 208.076726133
Chemical FormulaC11H13ClN2
InChI KeyInChIKey=NLPRAJRHRHZCQQ-IVZWLZJFSA-N
InChI
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
IUPAC Name
(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
SMILES
[H][C@@]12CC[C@@]([H])(N1)[C@]([H])(C2)C1=CC=C(Cl)N=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassAlkaloids and Derivatives
ClassEpibatidine Analogues
SubclassNot Available
Direct parentEpibatidine Analogues
Alternative parentsPyrrolidinylpyridines; Aryl Chlorides; Pyrrolidines; Dialkylamines; Polyamines; Organochlorides
Substituentspyrrolidinylpyridine; aryl halide; pyridine; aryl chloride; pyrrolidine; secondary aliphatic amine; secondary amine; polyamine; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the epibatidine analogues. These are compounds containing an epibatidine moiety, whose structure is characterized by a 2-chloropyridine moiety connected to an 7-azabicyclo[2.2.1]heptane in exo position.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9767
Caco-2 permeable - 0.5099
P-glycoprotein substrate Non-substrate 0.6541
P-glycoprotein inhibitor I Non-inhibitor 0.7432
P-glycoprotein inhibitor II Non-inhibitor 0.8989
Renal organic cation transporter Non-inhibitor 0.5127
CYP450 2C9 substrate Non-substrate 0.8639
CYP450 2D6 substrate Non-substrate 0.7657
CYP450 3A4 substrate Non-substrate 0.6359
CYP450 1A2 substrate Non-inhibitor 0.7682
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.8309
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6843
Ames test Non AMES toxic 0.6607
Carcinogenicity Non-carcinogens 0.9402
Biodegradation Not ready biodegradable 0.992
Rat acute toxicity 2.6084 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8853
hERG inhibition (predictor II) Non-inhibitor 0.508
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.67e-01 g/lALOGPS
logP1.98ALOGPS
logP1.84ChemAxon
logS-2.6ALOGPS
pKa (strongest basic)10.54ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area24.92ChemAxon
rotatable bond count1ChemAxon
refractivity57.39ChemAxon
polarizability22.07ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Csaba Sz antay, Zsuzsanna B. Kardos, Istv an Moldvai, Eszter T. Major, Csaba Sz antay, Jr., Attila M andi, G abor Blask o, Gyula Simig, Gy orgyi Lax, S andor Drabant, Tamas Sz all asi, M arton Fekete, G abor Gigler, “Process for the preparation of epibatidine.” U.S. Patent US5545741, issued March, 1994.

US5545741
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound854023
PubChem Substance99444191
ChemSpider10399316
HETEPJ
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. CHRNA7-FAM7A fusion protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
CHRNA7-FAM7A fusion protein Q494W8 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07