4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
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Identification
- Generic Name
- 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
- DrugBank Accession Number
- DB08356
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 296.3205
Monoisotopic: 296.116092388 - Chemical Formula
- C17H16N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U[Pyruvate dehydrogenase [lipoamide]] kinase isozyme 4, mitochondrial 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Resorcinols / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0613LSI19F
- CAS number
- Not Available
- InChI Key
- GSBFARPNIZUMHA-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
- IUPAC Name
- 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
- SMILES
- COC1=CC=C(C=C1)C1=C(C)NN=C1C1=C(O)C=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5403427
- PubChem Substance
- 99444827
- ChemSpider
- 12232663
- BindingDB
- 15365
- ChEMBL
- CHEMBL192894
- ZINC
- ZINC000004641406
- PDBe Ligand
- P4A
- PDB Entries
- 2zdx / 6eln
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 0.127 mg/mL ALOGPS logP 3.35 ALOGPS logP 3.39 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 8.42 Chemaxon pKa (Strongest Basic) 2.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.37 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 85.22 m3·mol-1 Chemaxon Polarizability 31.07 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 + 1.0 Blood Brain Barrier + 0.8585 Caco-2 permeable - 0.5138 P-glycoprotein substrate Non-substrate 0.7198 P-glycoprotein inhibitor I Non-inhibitor 0.8588 P-glycoprotein inhibitor II Non-inhibitor 0.8609 Renal organic cation transporter Non-inhibitor 0.8403 CYP450 2C9 substrate Non-substrate 0.7879 CYP450 2D6 substrate Non-substrate 0.8217 CYP450 3A4 substrate Non-substrate 0.5962 CYP450 1A2 substrate Inhibitor 0.923 CYP450 2C9 inhibitor Inhibitor 0.6396 CYP450 2D6 inhibitor Non-inhibitor 0.7351 CYP450 2C19 inhibitor Inhibitor 0.8445 CYP450 3A4 inhibitor Inhibitor 0.7378 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9 Ames test Non AMES toxic 0.5692 Carcinogenicity Non-carcinogens 0.8351 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.0693 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9597 hERG inhibition (predictor II) Non-inhibitor 0.7837
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-098573a6bbf3f18091c4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-58062da9342a2dd8d7e1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-cd5f757b2bddeaf238f3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-9453c52cae24e377bd88 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fmj-0590000000-73e2e7ced85870d795c0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f9j-0190000000-6c2554ee5f328dbb32db 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]- 173.34357 predictedDeepCCS 1.0 (2019) [M+H]+ 175.70155 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.27583 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyruvate dehydrogenase (acetyl-transferring) kinase activity
- Specific Function
- Kinase that plays a key role in regulation of glucose and fatty acid metabolism and homeostasis via phosphorylation of the pyruvate dehydrogenase subunits PDHA1 and PDHA2. This inhibits pyruvate de...
- Gene Name
- PDK4
- Uniprot ID
- Q16654
- Uniprot Name
- [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
- Molecular Weight
- 46468.79 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