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Identification
Name5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
Accession NumberDB07167
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 339.3883
Monoisotopic: 339.158291553
Chemical FormulaC19H21N3O3
InChI KeyNNPCFFIJVKYGHR-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
IUPAC Name
5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
SMILES
CC1CCN(CC1)C1=CC=C(CO)C=C1NC(=O)C1=CC=C(O1)C#N
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPhenylpiperidines
Direct ParentPhenylpiperidines
Alternative Parents
Substituents
  • Phenylpiperidine
  • N-arylamide
  • Substituted aniline
  • Dialkylarylamine
  • Benzyl alcohol
  • Aniline
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Furan
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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+0.9905
Blood Brain Barrier+0.6481
Caco-2 permeable-0.5537
P-glycoprotein substrateSubstrate0.7782
P-glycoprotein inhibitor IInhibitor0.609
P-glycoprotein inhibitor IIInhibitor0.7936
Renal organic cation transporterNon-inhibitor0.7259
CYP450 2C9 substrateNon-substrate0.7612
CYP450 2D6 substrateNon-substrate0.761
CYP450 3A4 substrateSubstrate0.5378
CYP450 1A2 substrateNon-inhibitor0.7241
CYP450 2C9 substrateNon-inhibitor0.5872
CYP450 2D6 substrateNon-inhibitor0.8804
CYP450 2C19 substrateNon-inhibitor0.5695
CYP450 3A4 substrateNon-inhibitor0.882
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5346
Ames testNon AMES toxic0.7083
CarcinogenicityNon-carcinogens0.8751
BiodegradationNot ready biodegradable0.989
Rat acute toxicity2.4899 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9318
hERG inhibition (predictor II)Inhibitor0.6612
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.374 mg/mLALOGPS
logP3.01ALOGPS
logP2.38ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)3.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.5 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.52 m3·mol-1ChemAxon
Polarizability36.94 Å3ChemAxon
Number of Rings3ChemAxon
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 ReferenceNot 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

1. Macrophage colony-stimulating factor 1 receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage colony-stimulating factor 1 receptor P07333 Details

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

Comments
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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05