NAV

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

Identification

Generic Name
N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
DrugBank Accession Number
DB07617
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 188.2258
Monoisotopic: 188.094963016
Chemical Formula
C11H12N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytochrome P450 2A6Not AvailableHumans
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Aromatic heteromonocyclic compound / Azacycle / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic oxygen compound / Organoheterocyclic compound / Organooxygen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
secondary amino compound, pyridines, furans (CHEBI:41755)
Affected organisms
Not Available

Chemical Identifiers

UNII
9H3XGZ5L94
CAS number
Not Available
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

References

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

Clinical Trials

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PhaseStatusPurposeConditionsCount

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)8.67Chemaxon
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-MSsplash10-0a4i-2900000000-1c9e1871efaf3760ca53
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-ed4d487e351f62092213
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-c62b183c0c18a24bf2da
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-32c23025cf46282da258
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-2900000000-f0ed09425a36d65236de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-1900000000-8e1a72c0d1ea9a805b5d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gdi-3900000000-c34304c2c4862f2c168a
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]-136.8662
predicted
DeepCCS 1.0 (2019)
[M+H]+139.53795
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.29878
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytochrome P450 2A6
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52