1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
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Identification
- Generic Name
- 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
- DrugBank Accession Number
- DB06896
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 458.4163
Monoisotopic: 458.119046808 - Chemical Formula
- C25H16F2N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHepatocyte growth factor 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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Aromatic anilides
- Alternative Parents
- Diarylethers / Pyrrolopyridines / Nicotinamides / Phenoxy compounds / Phenol ethers / Dihydropyridines / Pyridinones / Fluorobenzenes / Aryl fluorides / Vinylogous amides show 10 more
- Substituents
- Aromatic anilide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carboxamide group / Carboxylic acid derivative / Diaryl ether / Dihydropyridine / Ether show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OBSFXHDOLBYWRJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
- IUPAC Name
- N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
- SMILES
- FC1=CC=C(C=C1)N1C=CC=C(C(=O)NC2=CC=C(OC3=CC=NC4=C3C=CN4)C(F)=C2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 21081761
- PubChem Substance
- 99443367
- ChemSpider
- 19889726
- BindingDB
- 24440
- ChEMBL
- CHEMBL509101
- ZINC
- ZINC000020148998
- PDBe Ligand
- 1FN
- PDB Entries
- 3ce3 / 6oko
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.00173 mg/mL ALOGPS logP 4.31 ALOGPS logP 3.95 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 13.1 Chemaxon pKa (Strongest Basic) 4.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.32 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 122.63 m3·mol-1 Chemaxon Polarizability 44.86 Å3 Chemaxon Number of Rings 5 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 + 1.0 Blood Brain Barrier + 0.9868 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7516 P-glycoprotein inhibitor I Non-inhibitor 0.5397 P-glycoprotein inhibitor II Inhibitor 0.8665 Renal organic cation transporter Non-inhibitor 0.8575 CYP450 2C9 substrate Non-substrate 0.8365 CYP450 2D6 substrate Non-substrate 0.868 CYP450 3A4 substrate Non-substrate 0.5455 CYP450 1A2 substrate Non-inhibitor 0.8183 CYP450 2C9 inhibitor Non-inhibitor 0.5826 CYP450 2D6 inhibitor Non-inhibitor 0.8739 CYP450 2C19 inhibitor Non-inhibitor 0.5804 CYP450 3A4 inhibitor Non-inhibitor 0.9363 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.51 Ames test Non AMES toxic 0.6061 Carcinogenicity Non-carcinogens 0.8107 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.4295 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.987 hERG inhibition (predictor II) Non-inhibitor 0.5509
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090100000-c80491291a220b1ca535 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0030900000-3665e50cec34c6bc8c4b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0290500000-dcdb40712a4dec60b657 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0010900000-38da46e8aea0368eeb0f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0239-1911500000-b23d87976ac71c40e2ee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0553-5924700000-fe6d0102b7e886ea967e 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]- 196.31071 predictedDeepCCS 1.0 (2019) [M+H]+ 198.70628 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.61882 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHepatocyte growth factor receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including proliferation, scattering, morphogenesis and survival. Ligand binding at the cell surface induces autophosphorylation of MET on its intracellular domain that provides docking sites for downstream signaling molecules. Following activation by ligand, interacts with the PI3-kinase subunit PIK3R1, PLCG1, SRC, GRB2, STAT3 or the adapter GAB1. Recruitment of these downstream effectors by MET leads to the activation of several signaling cascades including the RAS-ERK, PI3 kinase-AKT, or PLCgamma-PKC. The RAS-ERK activation is associated with the morphogenetic effects while PI3K/AKT coordinates prosurvival effects. During embryonic development, MET signaling plays a role in gastrulation, development and migration of neuronal precursors, angiogenesis and kidney formation. During skeletal muscle development, it is crucial for the migration of muscle progenitor cells and for the proliferation of secondary myoblasts (By similarity). In adults, participates in wound healing as well as organ regeneration and tissue remodeling. Promotes also differentiation and proliferation of hematopoietic cells. May regulate cortical bone osteogenesis (By similarity)
- Specific Function
- ATP binding
- Gene Name
- MET
- Uniprot ID
- P08581
- Uniprot Name
- Hepatocyte growth factor receptor
- Molecular Weight
- 155540.035 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 21:17 / Updated at June 12, 2020 16:52