NAV

5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE

Identification

Generic Name
5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
DrugBank Accession Number
DB07167
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 339.3883
Monoisotopic: 339.158291553
Chemical Formula
C19H21N3O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMacrophage colony-stimulating factor 1 receptorNot 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
Not Available

Interactions

Drug Interactions
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 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
2-furanilides
Alternative Parents
Phenylpiperidines / 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
show 7 more
Substituents
2-furanilide / 2-heteroaryl carboxamide / Alcohol / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzyl alcohol
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
piperidines, monocarboxylic acid amide, nitrile, furans (CHEBI:40156)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
9884318
PubChem Substance
99443638
ChemSpider
8059992
BindingDB
17750
ChEMBL
CHEMBL400754
ZINC
ZINC000014965469
PDBe Ligand
5CN
PDB Entries
2i0y / 2i1m

Clinical Trials

Clinical Trials
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 Solubility0.374 mg/mLALOGPS
logP3.01ALOGPS
logP2.38Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)13.25Chemaxon
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-01c63906398ff3516434
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2039000000-7b746f7328128e5bf94f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0119000000-594f65429b2a90f0639a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4849000000-7312b53f8c7646537a31
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v4i-2297000000-84656a72f9c45e459b82
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9244000000-f27212ba17610491d0d7
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]-179.43997
predicted
DeepCCS 1.0 (2019)
[M+H]+181.80489
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.15126
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Macrophage colony-stimulating factor 1 receptor
Kind
Protein
Organism
Humans
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 ...
Gene Name
CSF1R
Uniprot ID
P07333
Uniprot Name
Macrophage colony-stimulating factor 1 receptor
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52