NAV

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

Identification

Generic Name
(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
DrugBank Accession Number
DB07621
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 174.1992
Monoisotopic: 174.079312952
Chemical Formula
C10H10N2O
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 / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / 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
pyridines, furans, ring assembly (CHEBI:41804)
Affected organisms
Not Available

Chemical Identifiers

UNII
7S869EMF45
CAS number
Not Available
InChI Key
LENAVORGWBTPJR-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
IUPAC Name
1-[5-(pyridin-3-yl)furan-2-yl]methanamine
SMILES
NCC1=CC=C(O1)C1=CC=CN=C1

References

General References
Not Available
PubChem Compound
11332763
PubChem Substance
99444092
ChemSpider
9507709
BindingDB
12345
ChEBI
41804
ChEMBL
CHEMBL178090
ZINC
ZINC000013607134
PDBe Ligand
D3G
PDB Entries
2fdw

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 Solubility1.76 mg/mLALOGPS
logP1.04ALOGPS
logP0.51Chemaxon
logS-2ALOGPS
pKa (Strongest Basic)7.85Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.05 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity49.78 m3·mol-1Chemaxon
Polarizability18.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9812
Caco-2 permeable+0.5577
P-glycoprotein substrateNon-substrate0.8229
P-glycoprotein inhibitor INon-inhibitor0.9647
P-glycoprotein inhibitor IINon-inhibitor0.8597
Renal organic cation transporterNon-inhibitor0.7136
CYP450 2C9 substrateNon-substrate0.9076
CYP450 2D6 substrateNon-substrate0.7886
CYP450 3A4 substrateNon-substrate0.8047
CYP450 1A2 substrateInhibitor0.8139
CYP450 2C9 inhibitorNon-inhibitor0.8074
CYP450 2D6 inhibitorNon-inhibitor0.6846
CYP450 2C19 inhibitorNon-inhibitor0.5949
CYP450 3A4 inhibitorNon-inhibitor0.6634
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6434
Ames testAMES toxic0.5688
CarcinogenicityNon-carcinogens0.8369
BiodegradationNot ready biodegradable0.9441
Rat acute toxicity2.4027 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7715
hERG inhibition (predictor II)Non-inhibitor0.8623
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-MSsplash10-05ai-2900000000-ae84af97553c0cc67b38
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-1e9293d630aeccf24342
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-1e8aa572220f7baa45b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-564451e8f773b4bc2ec9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-f7820a9bfb1333a6895a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fvl-3900000000-507e50bacd5e8181d7e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-68e0e2f6349be4b8e89a
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]-134.02492
predicted
DeepCCS 1.0 (2019)
[M+H]+136.75499
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.2959
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