[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE
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Identification
- Generic Name
- [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE
- DrugBank Accession Number
- DB08423
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 380.4154
Monoisotopic: 380.164854141 - Chemical Formula
- C21H21FN4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- Benzoylpyrazoles
- Alternative Parents
- Aryl-phenylketones / Phenylpyrazoles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Fluorobenzenes / Piperidines / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds show 7 more
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl ketone / Aryl-phenylketone / Azacycle / Azole / Benzoylpyrazole show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- piperidines, organofluorine compound, pyrazoles (CHEBI:45007)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QKZZJXRGCHXIAI-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
- IUPAC Name
- 1-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]-1H-pyrazol-5-amine
- SMILES
- NC1=C(C=NN1C1=CC=C(F)C=C1)C(=O)C1=CC(OC2CCNCC2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5327066
- PubChem Substance
- 99444894
- ChemSpider
- 4484324
- ZINC
- ZINC000053683154
- PDBe Ligand
- PQA
- PDB Entries
- 2bal
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 0.0121 mg/mL ALOGPS logP 2.56 ALOGPS logP 3.06 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 9.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.17 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105.78 m3·mol-1 Chemaxon Polarizability 39.78 Å3 Chemaxon Number of Rings 4 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 + 0.9754 Caco-2 permeable - 0.5866 P-glycoprotein substrate Substrate 0.6671 P-glycoprotein inhibitor I Non-inhibitor 0.5167 P-glycoprotein inhibitor II Inhibitor 0.6538 Renal organic cation transporter Inhibitor 0.5304 CYP450 2C9 substrate Non-substrate 0.878 CYP450 2D6 substrate Non-substrate 0.7411 CYP450 3A4 substrate Substrate 0.5437 CYP450 1A2 substrate Non-inhibitor 0.578 CYP450 2C9 inhibitor Inhibitor 0.6251 CYP450 2D6 inhibitor Non-inhibitor 0.8248 CYP450 2C19 inhibitor Inhibitor 0.5475 CYP450 3A4 inhibitor Non-inhibitor 0.7108 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8086 Ames test Non AMES toxic 0.5087 Carcinogenicity Non-carcinogens 0.8002 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6333 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.526 hERG inhibition (predictor II) Inhibitor 0.689
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-d108385dca3da08c94d3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-fcd464e5b22fcb8b5c18 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-9ad147c26c1fc575bbe2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-9886000000-bfc6fcb98adc6b14c2e2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00mk-3294000000-63d9ae4b103f9b8efcdd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gbc-3393000000-6398b2d2faa26733e3fe 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]- 185.81755 predictedDeepCCS 1.0 (2019) [M+H]+ 188.17554 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.90166 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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 21:31 / Updated at June 12, 2020 16:52