[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
Star0
Identification
- Generic Name
- [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
- DrugBank Accession Number
- DB08424
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.3623
Monoisotopic: 371.128134284 - Chemical Formula
- C19H18FN3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- 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.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 / 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)
- Affected organisms
- Not Available
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][C@](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) 2.19 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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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