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[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
Identification
- Name
- [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
- Accession Number
- DB08424
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE (DB08424)
- Weight
- Average: 371.3623
Monoisotopic: 371.128134284 - Chemical Formula
- C19H18FN3O4
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
Products
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 / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols show 8 more
- Substituents
- 1,2-diol / Alcohol / Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl ketone / Aryl-phenylketone / Azacycle show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, primary amino compound, propane-1,2-diols, benzoylpyrazole (CHEBI:45116)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IJDQETGUEUJVTB-HNNXBMFYSA-N
- InChI
- InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
- IUPAC Name
- (2S)-3-{3-[5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenoxy}propane-1,2-diol
- SMILES
- [H][[email protected]](O)(CO)COC1=CC(=CC=C1)C(=O)C1=C(N)N(N=C1)C1=CC=C(F)C=C1
References
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 0.099 mg/mL ALOGPS logP 1.58 ALOGPS logP 2.09 ChemAxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.62 ChemAxon pKa (Strongest Basic) 2.18 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 110.6 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 97.88 m3·mol-1 ChemAxon Polarizability 37.61 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 Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.996 Blood Brain Barrier + 0.9229 Caco-2 permeable - 0.6059 P-glycoprotein substrate Non-substrate 0.5453 P-glycoprotein inhibitor I Non-inhibitor 0.8751 P-glycoprotein inhibitor II Non-inhibitor 0.8647 Renal organic cation transporter Non-inhibitor 0.8785 CYP450 2C9 substrate Non-substrate 0.884 CYP450 2D6 substrate Non-substrate 0.8228 CYP450 3A4 substrate Non-substrate 0.6338 CYP450 1A2 substrate Non-inhibitor 0.5188 CYP450 2C9 inhibitor Non-inhibitor 0.6427 CYP450 2D6 inhibitor Non-inhibitor 0.7485 CYP450 2C19 inhibitor Non-inhibitor 0.5516 CYP450 3A4 inhibitor Inhibitor 0.6608 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5254 Ames test Non AMES toxic 0.6224 Carcinogenicity Non-carcinogens 0.7626 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2965 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.978 hERG inhibition (predictor II) Non-inhibitor 0.7048
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:31 / Updated on June 12, 2020 10:52
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