N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

Identification

Name
N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
Accession Number
DB07617
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 188.2258
Monoisotopic: 188.094963016
Chemical Formula
C11H12N2O
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome P450 2A6Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11229234
PubChem Substance
99444088
ChemSpider
9404282
BindingDB
12346
ChEMBL
CHEMBL178938
HET
D2G
PDB Entries
2fdv

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
Solid
Experimental Properties
Not 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 RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Aralkylamines
Alternative Parents
Pyridines and derivatives / Heteroaromatic compounds / Furans / Oxacyclic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Aralkylamine / Pyridine / Heteroaromatic compound / Furan / Oxacycle / Azacycle / Organoheterocyclic compound / Secondary amine / Secondary aliphatic amine / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
secondary amino compound, pyridines, furans (CHEBI:41755)

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. Const...
Gene Name
CYP2A6
Uniprot ID
P11509
Uniprot Name
Cytochrome P450 2A6
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]

Drug created on September 15, 2010 15:24 / Updated on December 01, 2017 15:53