Identification
- Generic Name
- 1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
- DrugBank Accession Number
- DB02277
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea (DB02277)
- Weight
- Average: 306.791
Monoisotopic: 306.124738957 - Chemical Formula
- C15H19ClN4O
- 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
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Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-phenylureas
- Alternative Parents
- Chlorobenzenes / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides show 2 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Carbonic acid derivative / Carbonyl group / Chlorobenzene / Halobenzene / Heteroaromatic compound show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazoles, ureas, monochlorobenzenes (CHEBI:47249)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FWIJKWMXNHRSRO-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
- IUPAC Name
- 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chlorophenyl)urea
- SMILES
- CN1N=C(C=C1NC(=O)NC1=CC=C(Cl)C=C1)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446816
- PubChem Substance
- 46504956
- ChemSpider
- 394072
- BindingDB
- 14831
- ChEBI
- 47249
- ChEMBL
- CHEMBL87277
- ZINC
- ZINC000000165878
- PDBe Ligand
- BMU
- PDB Entries
- 1kv1 / 3o8p / 3o8t / 3o8u
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 0.0631 mg/mL ALOGPS logP 3.92 ALOGPS logP 4.17 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 11.51 Chemaxon pKa (Strongest Basic) 2.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.95 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 97.31 m3·mol-1 Chemaxon Polarizability 31.27 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 + 0.9963 Blood Brain Barrier + 0.9182 Caco-2 permeable - 0.5144 P-glycoprotein substrate Non-substrate 0.7095 P-glycoprotein inhibitor I Non-inhibitor 0.8488 P-glycoprotein inhibitor II Non-inhibitor 0.8391 Renal organic cation transporter Non-inhibitor 0.8767 CYP450 2C9 substrate Non-substrate 0.6967 CYP450 2D6 substrate Non-substrate 0.8213 CYP450 3A4 substrate Substrate 0.571 CYP450 1A2 substrate Non-inhibitor 0.6394 CYP450 2C9 inhibitor Non-inhibitor 0.8743 CYP450 2D6 inhibitor Non-inhibitor 0.9277 CYP450 2C19 inhibitor Inhibitor 0.8005 CYP450 3A4 inhibitor Non-inhibitor 0.5347 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5719 Ames test Non AMES toxic 0.6374 Carcinogenicity Non-carcinogens 0.7839 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7071 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.955 hERG inhibition (predictor II) Non-inhibitor 0.7412
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
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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 July 02, 2020 13:14