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Identification
NameN-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
Accession NumberDB07617
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 188.2258
Monoisotopic: 188.094963016
Chemical FormulaC11H12N2O
InChI KeyInChIKey=MDGMPFRIYUFRRX-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
IUPAC Name
methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine
SMILES
CNCC1=CC=C(O1)C1=CC=CN=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassAralkylamines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Pyridine
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9858
Caco-2 permeable+0.5765
P-glycoprotein substrateNon-substrate0.674
P-glycoprotein inhibitor INon-inhibitor0.9175
P-glycoprotein inhibitor IINon-inhibitor0.7667
Renal organic cation transporterNon-inhibitor0.6965
CYP450 2C9 substrateNon-substrate0.8454
CYP450 2D6 substrateNon-substrate0.7438
CYP450 3A4 substrateNon-substrate0.701
CYP450 1A2 substrateInhibitor0.7305
CYP450 2C9 inhibitorNon-inhibitor0.8863
CYP450 2D6 inhibitorNon-inhibitor0.8138
CYP450 2C19 inhibitorNon-inhibitor0.6961
CYP450 3A4 inhibitorNon-inhibitor0.7414
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5559
Ames testAMES toxic0.5174
CarcinogenicityNon-carcinogens0.8879
BiodegradationNot ready biodegradable0.9067
Rat acute toxicity2.4561 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5194
hERG inhibition (predictor II)Non-inhibitor0.8806
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.331 mg/mLALOGPS
logP1.2ALOGPS
logP0.94ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.06 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.55 m3·mol-1ChemAxon
Polarizability21.03 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Steroid hydroxylase activity
Specific Function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular Weight:
56501.005 Da
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:10592235 ]
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Drug created on September 15, 2010 15:24 / Updated on August 17, 2016 12:24