Identification
- Generic Name
- 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
- DrugBank Accession Number
- DB08136
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide (DB08136)
- Weight
-
Average: 262.2397
米onoisotopic: 262.086603821 - Chemical Formula
- C12H11FN4O2
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with 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 oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- 米echanism of action
-
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- 米etabolism
- 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- N-acetylarylamines/Pyrazole-5-carboxamides/2-heteroaryl carboxamides/Fluorobenzenes/Aryl fluorides/Vinylogous amides/Heteroaromatic compounds/Acetamides/Secondary carboxylic acid amides/Azacyclic compounds show 5 more
- Substituents
- 2-heteroaryl carboxamide/Acetamide/Aromatic anilide/Aromatic heteromonocyclic compound/Aryl fluoride/Aryl halide/Azacycle/Azole/Carbonyl group/Carboxamide group show 20 more
- 米olecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U5RM7N7H82
- CAS number
- Not Available
- InChI Key
- CWQKPKYIMQTGJK-UHFFFAOYSA-N
- InChI
-
InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
- IUPAC Name
-
4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
- SMILES
-
CC(=O)NC1=CNN=C1C(=O)NC1=CC=C(F)C=C1
References
- 一般引用
- Not Available
- External Links
- PDB Entries
- 2vtn
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- 制造商
-
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 0.118 mg/mL ALOGPS logP 1.61 ALOGPS logP 1.14 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.45 Chemaxon pKa (Strongest Basic) -0.31 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 3 Chemaxon Refractivity 69.99 m3·mol-1 Chemaxon Polarizability 24.79 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon 米DDR-like Rule No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9679 Blood Brain Barrier + 0.9748 Caco-2 permeable - 0.5765 P-glycoprotein substrate Non-substrate 0.7862 P-glycoprotein inhibitor I Non-inhibitor 0.7819 P-glycoprotein inhibitor II Non-inhibitor 0.9891 Renal organic cation transporter Non-inhibitor 0.9427 CYP450 2C9 substrate Non-substrate 0.8471 CYP450 2D6 substrate Non-substrate 0.8788 CYP450 3A4 substrate Non-substrate 0.6217 CYP450 1A2 substrate Inhibitor 0.6401 CYP450 2C9 inhibitor Non-inhibitor 0.6623 CYP450 2D6 inhibitor Non-inhibitor 0.9604 CYP450 2C19 inhibitor Non-inhibitor 0.8642 CYP450 3A4 inhibitor Non-inhibitor 0.904 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5245 Ames test Non AMES toxic 0.5746 Carcinogenicity Non-carcinogens 0.7021 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1229 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9704 hERG inhibition (predictor II) Non-inhibitor 0.807
Spectra
- 米ass 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
- 米etal 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
- 分子量
- 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