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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 339.3883
Monoisotopic: 339.158291553
Chemical FormulaC19H21N3O3
InChI KeyInChIKey=NNPCFFIJVKYGHR-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPiperidines
SubclassPhenylpiperidines
Direct parentPhenylpiperidines
Alternative parentsAnilides; Furans; Tertiary Amines; Secondary Carboxylic Acid Amides; Polyamines; Primary Alcohols; Enolates; Carboxylic Acids; Nitriles
Substituentsacetanilide; benzene; furan; secondary carboxylic acid amide; tertiary amine; carboxamide group; primary alcohol; polyamine; enolate; carboxylic acid derivative; carbonitrile; nitrile; carboxylic acid; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9905
Blood Brain Barrier + 0.6481
Caco-2 permeable - 0.5537
P-glycoprotein substrate Substrate 0.7782
P-glycoprotein inhibitor I Inhibitor 0.609
P-glycoprotein inhibitor II Inhibitor 0.7936
Renal organic cation transporter Non-inhibitor 0.7259
CYP450 2C9 substrate Non-substrate 0.7612
CYP450 2D6 substrate Non-substrate 0.761
CYP450 3A4 substrate Substrate 0.5378
CYP450 1A2 substrate Non-inhibitor 0.7241
CYP450 2C9 substrate Non-inhibitor 0.5872
CYP450 2D6 substrate Non-inhibitor 0.8804
CYP450 2C19 substrate Non-inhibitor 0.5695
CYP450 3A4 substrate Non-inhibitor 0.882
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5346
Ames test Non AMES toxic 0.7083
Carcinogenicity Non-carcinogens 0.8751
Biodegradation Not ready biodegradable 0.989
Rat acute toxicity 2.4899 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9318
hERG inhibition (predictor II) Inhibitor 0.6612
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.74e-01 g/lALOGPS
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 area89.5ChemAxon
rotatable bond count4ChemAxon
refractivity97.52ChemAxon
polarizability36.94ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound9884318
PubChem Substance99443638
ChemSpider8059992
HET5CN
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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