5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
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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
- Weight
- Average: 339.3883
Monoisotopic: 339.158291553 - Chemical Formula
- C19H21N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMacrophage colony-stimulating factor 1 receptor Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 9884318
- PubChem Substance
- 99443638
- ChemSpider
- 8059992
- BindingDB
- 17750
- ChEMBL
- CHEMBL400754
- ZINC
- ZINC000014965469
- PDBe Ligand
- 5CN
- PDB Entries
- 2i0y / 2i1m
Clinical Trials
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
Property Value Source Water Solubility 0.374 mg/mL ALOGPS logP 3.01 ALOGPS logP 2.38 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 13.25 Chemaxon pKa (Strongest Basic) 3.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.52 m3·mol-1 Chemaxon Polarizability 36.94 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.5872 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.5695 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-01c63906398ff3516434 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2039000000-7b746f7328128e5bf94f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0119000000-594f65429b2a90f0639a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4849000000-7312b53f8c7646537a31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0v4i-2297000000-84656a72f9c45e459b82 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9244000000-f27212ba17610491d0d7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.43997 predictedDeepCCS 1.0 (2019) [M+H]+ 181.80489 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.15126 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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