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

Identification

Name
(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
Accession Number
DB07621
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: 174.1992
Monoisotopic: 174.079312952
Chemical Formula
C10H10N2O
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
[5-(pyridin-3-yl)furan-2-yl]methanamine
SMILES
NCC1=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
11332763
PubChem Substance
99444092
ChemSpider
9507709
BindingDB
12345
ChEBI
41804
ChEMBL
CHEMBL178090
HET
D3G
PDB Entries
2fdw

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 Solubility1.76 mg/mLALOGPS
logP1.04ALOGPS
logP0.51ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)8.06ChemAxon
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-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 / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aralkylamine / Pyridine / Heteroaromatic compound / Furan / Oxacycle / Azacycle / Organoheterocyclic compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridines, furans, ring assembly (CHEBI:41804)

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