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
- Clinical Trials
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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
- Tyrosine-protein kinase that acts as a 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 pro-inflammatory chemokines in response to IL34 and CSF1, and thereby plays an important role in innate immunity and in inflammatory processes. Plays an important role in the regulation of osteoclast proliferation and differentiation, the regulation of bone resorption, and is required for normal bone and tooth development. Required for normal male and female fertility, and for normal development of milk ducts and acinar structures in the mammary gland during pregnancy. Promotes reorganization of the actin cytoskeleton, regulates formation of membrane ruffles, cell adhesion and cell migration, and promotes cancer cell invasion. Activates several signaling pathways in response to ligand binding, including the ERK1/2 and the JNK pathway (PubMed:20504948, PubMed:30982609). Phosphorylates PIK3R1, PLCG2, GRB2, SLA2 and CBL. Activation of PLCG2 leads to the production of the cellular signaling molecules diacylglycerol and inositol 1,4,5-trisphosphate, that then lead to the activation of protein kinase C family members, especially PRKCD. Phosphorylation of PIK3R1, the regulatory subunit of phosphatidylinositol 3-kinase, leads to activation of the AKT1 signaling pathway. Activated CSF1R also mediates activation of the MAP kinases MAPK1/ERK2 and/or MAPK3/ERK1, and of the SRC family kinases SRC, FYN and YES1. Activated CSF1R transmits signals both via proteins that directly interact with phosphorylated tyrosine residues in its intracellular domain, or via adapter proteins, such as GRB2. Promotes activation of STAT family members STAT3, STAT5A and/or STAT5B. Promotes tyrosine phosphorylation of SHC1 and INPP5D/SHIP-1. Receptor signaling is down-regulated by protein phosphatases, such as INPP5D/SHIP-1, that dephosphorylate the receptor and its downstream effectors, and by rapid internalization of the activated receptor. In the central nervous system, may play a role in the development of microglia macrophages (PubMed:30982608)
- Specific Function
- ATP binding
- 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