N-phenyl-1H-pyrazole-3-carboxamide
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Identification
- Generic Name
- N-phenyl-1H-pyrazole-3-carboxamide
- DrugBank Accession Number
- DB08135
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 187.198
Monoisotopic: 187.074561925 - Chemical Formula
- C10H9N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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
- Phenylpyrazoles / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- 2-heteroaryl carboxamide / Aromatic anilide / Aromatic heteromonocyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LB4UGM0L6N
- CAS number
- Not Available
- InChI Key
- WMZYZYFPPQOFKY-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
- IUPAC Name
- N-phenyl-1H-pyrazole-3-carboxamide
- SMILES
- O=C(NC1=CC=CC=C1)C1=NNC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 680935
- PubChem Substance
- 99444606
- ChemSpider
- 593144
- BindingDB
- 24636
- ChEMBL
- CHEMBL445420
- ZINC
- ZINC000005286379
- PDBe Ligand
- LZ5
- PDB Entries
- 2vtl
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 1.07 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.76 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 10.69 Chemaxon pKa (Strongest Basic) 0.36 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.78 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.91 m3·mol-1 Chemaxon Polarizability 19.22 Å3 Chemaxon Number of Rings 2 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 + 0.9797 Blood Brain Barrier + 0.9863 Caco-2 permeable + 0.5255 P-glycoprotein substrate Non-substrate 0.8598 P-glycoprotein inhibitor I Non-inhibitor 0.8953 P-glycoprotein inhibitor II Non-inhibitor 0.9377 Renal organic cation transporter Non-inhibitor 0.9083 CYP450 2C9 substrate Non-substrate 0.8517 CYP450 2D6 substrate Non-substrate 0.8902 CYP450 3A4 substrate Non-substrate 0.693 CYP450 1A2 substrate Inhibitor 0.647 CYP450 2C9 inhibitor Non-inhibitor 0.8242 CYP450 2D6 inhibitor Non-inhibitor 0.9603 CYP450 2C19 inhibitor Non-inhibitor 0.9408 CYP450 3A4 inhibitor Non-inhibitor 0.929 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5575 Ames test Non AMES toxic 0.5065 Carcinogenicity Non-carcinogens 0.765 Biodegradation Not ready biodegradable 0.994 Rat acute toxicity 2.2057 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9738 hERG inhibition (predictor II) Non-inhibitor 0.8783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-9200000000-7ee480f7d91f75687181 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9000000000-2a39c5563706279eca5c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014r-0900000000-cb30cc8e2b22ff5682ce Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-c5f433091e77fc205195 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014v-9000000000-e8dbc8ecc3effe4b125c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9200000000-4d5d0cf64adfcc05f952 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-cfb3217b1c70fb09cca2 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]- 139.53403 predictedDeepCCS 1.0 (2019) [M+H]+ 141.92961 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.67027 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 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 21:28 / Updated at June 12, 2020 16:52