N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide
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Identification
- Generic Name
- N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide
- DrugBank Accession Number
- DB02647
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 227.2618
Monoisotopic: 227.105862053 - Chemical Formula
- C13H13N3O
- 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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Benzoyl derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 9 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
- LUCORKWTQSQFFU-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
- IUPAC Name
- N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide
- SMILES
- O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1vyz
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 0.166 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.37 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 11.67 Chemaxon pKa (Strongest Basic) 3.05 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 3 Chemaxon Refractivity 66.52 m3·mol-1 Chemaxon Polarizability 24.79 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 + 0.9896 Blood Brain Barrier + 0.9862 Caco-2 permeable + 0.5061 P-glycoprotein substrate Non-substrate 0.8097 P-glycoprotein inhibitor I Non-inhibitor 0.9166 P-glycoprotein inhibitor II Non-inhibitor 0.9153 Renal organic cation transporter Non-inhibitor 0.8648 CYP450 2C9 substrate Non-substrate 0.7679 CYP450 2D6 substrate Non-substrate 0.8425 CYP450 3A4 substrate Non-substrate 0.6882 CYP450 1A2 substrate Inhibitor 0.6373 CYP450 2C9 inhibitor Non-inhibitor 0.7196 CYP450 2D6 inhibitor Non-inhibitor 0.9329 CYP450 2C19 inhibitor Non-inhibitor 0.8364 CYP450 3A4 inhibitor Non-inhibitor 0.838 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5097 Ames test AMES toxic 0.5483 Carcinogenicity Non-carcinogens 0.8399 Biodegradation Not ready biodegradable 0.9902 Rat acute toxicity 2.4279 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9872 hERG inhibition (predictor II) Non-inhibitor 0.9087
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-1910000000-17a932d37d9b1d1f5008 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0490000000-b9504d451df6945aaf6a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-3953148eb919bd48ccf7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05cr-7920000000-d138c52e0806870495d5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0590000000-04c6627b154c1d33bf27 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-6910000000-806b90789c69500b1255 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zi0-3920000000-b6affeee67853ec22418 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]- 150.11887 predictedDeepCCS 1.0 (2019) [M+H]+ 152.47687 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.57002 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at August 01, 2020 13:44