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
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Macrophage colony-stimulating factor 1 receptorProteinunknownNot AvailableHumanP07333 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.5872
CYP450 2D6 inhibitorNon-inhibitor0.8804
CYP450 2C19 inhibitorNon-inhibitor0.5695
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct Parent2-furanilides
Alternative ParentsPhenylpiperidines / 2-heteroaryl carboxamides / Aniline and substituted anilines / Benzyl alcohols / Dialkylarylamines / Furoic acid and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Oxacyclic compounds
Substituents2-furanilide / Phenylpiperidine / 2-heteroaryl carboxamide / Benzyl alcohol / Furoic acid or derivatives / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Aniline or substituted anilines / Piperidine / Furan
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorspiperidines, monocarboxylic acid amide, nitrile, furans (CHEBI:40156 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
Tyrosine-protein kinase that acts as cell-surface receptor for CSF1 and IL34 and plays an essential role in the regulation of survival, proliferation and differentiation of hematopoietic precursor cells, especially mononuclear phagocytes, such as macrophages and monocytes. Promotes the release of proinflammatory chemokines in response to IL34 and CSF1, and thereby plays an important role in inn...
Gene Name:
CSF1R
Uniprot ID:
P07333
Molecular Weight:
107982.955 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 15:19 / Updated on June 11, 2017 21:05