Identification
- Generic Name
- {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
- DrugBank Accession Number
- DB08138
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide (DB08138)
- Weight
- Average: 360.29
Monoisotopic: 360.083410231 - Chemical Formula
- C17H11F3N4O2
- 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 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.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
- 2-halobenzoic acids and derivatives / Benzamides / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds show 8 more
- Substituents
- 2-halobenzoic acid or derivatives / 2-heteroaryl carboxamide / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzamide / Benzoic acid or derivatives show 22 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
- BDRDBXXWQDFXEC-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
- IUPAC Name
- 4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
- SMILES
- FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24864079
- PubChem Substance
- 99444609
- ChemSpider
- 22377575
- BindingDB
- 24644
- ChEMBL
- CHEMBL518383
- ZINC
- ZINC000016052859
- PDBe Ligand
- LZ9
- PDB Entries
- 2vtp / 4y72 / 5hq0
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 0.00435 mg/mL ALOGPS logP 3.01 ALOGPS logP 3.28 ChemAxon logS -4.9 ALOGPS pKa (Strongest Acidic) 9.29 ChemAxon pKa (Strongest Basic) -0.32 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 86.88 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 91.09 m3·mol-1 ChemAxon Polarizability 31.06 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 + 0.9539 Blood Brain Barrier + 0.9789 Caco-2 permeable - 0.5964 P-glycoprotein substrate Non-substrate 0.7993 P-glycoprotein inhibitor I Non-inhibitor 0.6558 P-glycoprotein inhibitor II Non-inhibitor 0.9714 Renal organic cation transporter Non-inhibitor 0.9115 CYP450 2C9 substrate Non-substrate 0.8629 CYP450 2D6 substrate Non-substrate 0.8694 CYP450 3A4 substrate Non-substrate 0.6153 CYP450 1A2 substrate Inhibitor 0.6197 CYP450 2C9 inhibitor Inhibitor 0.5412 CYP450 2D6 inhibitor Non-inhibitor 0.9111 CYP450 2C19 inhibitor Non-inhibitor 0.7507 CYP450 3A4 inhibitor Non-inhibitor 0.7689 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8033 Ames test Non AMES toxic 0.6674 Carcinogenicity Non-carcinogens 0.6908 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1716 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9757 hERG inhibition (predictor II) Non-inhibitor 0.6595
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
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- 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