N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
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Identification
- Generic Name
- N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
- DrugBank Accession Number
- DB06956
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.774
Monoisotopic: 371.067283658 - Chemical Formula
- C18H14ClN3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-alpha 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
- Alkyl-phenylketones / Phenylpyrazoles / Acetophenones / Aryl alkyl ketones / Benzoyl derivatives / O-chlorophenols / P-chlorophenols / Resorcinols / Pyrazole-4-carboxamides / Chlorobenzenes show 11 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-chlorophenol / 2-halophenol / 4-chlorophenol / 4-halophenol / Acetophenone / Alkyl-phenylketone / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl alkyl ketone show 30 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BTTFXKUTBNGQTP-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
- IUPAC Name
- N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
- SMILES
- CC(=O)C1=CC=C(NC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5327103
- PubChem Substance
- 99443427
- ChemSpider
- 20120290
- BindingDB
- 15393
- ChEMBL
- CHEMBL200469
- ZINC
- ZINC000016051845
- PDBe Ligand
- 2D7
- PDB Entries
- 2byh
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 0.0286 mg/mL ALOGPS logP 3.35 ALOGPS logP 2.49 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 7.53 Chemaxon pKa (Strongest Basic) 1.51 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.31 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.46 m3·mol-1 Chemaxon Polarizability 35.85 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 + 0.9918 Blood Brain Barrier + 0.8563 Caco-2 permeable - 0.6211 P-glycoprotein substrate Non-substrate 0.8154 P-glycoprotein inhibitor I Non-inhibitor 0.9298 P-glycoprotein inhibitor II Non-inhibitor 0.9176 Renal organic cation transporter Non-inhibitor 0.9189 CYP450 2C9 substrate Non-substrate 0.7324 CYP450 2D6 substrate Non-substrate 0.862 CYP450 3A4 substrate Non-substrate 0.5254 CYP450 1A2 substrate Inhibitor 0.5277 CYP450 2C9 inhibitor Inhibitor 0.7102 CYP450 2D6 inhibitor Non-inhibitor 0.6726 CYP450 2C19 inhibitor Non-inhibitor 0.5806 CYP450 3A4 inhibitor Non-inhibitor 0.5587 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7014 Ames test Non AMES toxic 0.7608 Carcinogenicity Non-carcinogens 0.5628 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 1.9926 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.979 hERG inhibition (predictor II) Non-inhibitor 0.8202
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-1955000000-ebdf875dcfd453a233d3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0094000000-55c7cb24ab04a68ebddd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-d717030b8d1cf2bb9184 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0059000000-19b1a3fd893e9ef24fd0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0029000000-fb4b08e2626fa820feef Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0296000000-dac511bb4c891974a52a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-3900000000-282aee398f3964a3761b 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]- 184.10832 predictedDeepCCS 1.0 (2019) [M+H]+ 186.46632 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.26418 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 21:18 / Updated at June 12, 2020 16:52