Identification
- Generic Name
- N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea
- DrugBank Accession Number
- DB01807
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea (DB01807)
- Weight
- Average: 368.87
Monoisotopic: 368.140389 - Chemical Formula
- C20H21ClN4O
- 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 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XIWRCSVXKPGGAJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
- IUPAC Name
- 3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(4-chlorophenyl)urea
- SMILES
- CC(C)(C)C1=NN(C(NC(=O)NC2=CC=C(Cl)C=C2)=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656949
- PubChem Substance
- 46508963
- ChemSpider
- 571189
- BindingDB
- 13354
- ChEMBL
- CHEMBL85860
- ZINC
- ZINC000013474619
- PDBe Ligand
- L10
- PDB Entries
- 1w82
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 logP 5.83 Chemaxon pKa (Strongest Acidic) 11.37 Chemaxon pKa (Strongest Basic) 1.9 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 4 Chemaxon Refractivity 106.77 m3·mol-1 Chemaxon Polarizability 38.29 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9075 Caco-2 permeable - 0.55 P-glycoprotein substrate Non-substrate 0.7027 P-glycoprotein inhibitor I Non-inhibitor 0.5784 P-glycoprotein inhibitor II Inhibitor 0.6953 Renal organic cation transporter Non-inhibitor 0.8047 CYP450 2C9 substrate Non-substrate 0.6385 CYP450 2D6 substrate Non-substrate 0.826 CYP450 3A4 substrate Substrate 0.6427 CYP450 1A2 substrate Non-inhibitor 0.7548 CYP450 2C9 inhibitor Inhibitor 0.6328 CYP450 2D6 inhibitor Non-inhibitor 0.855 CYP450 2C19 inhibitor Inhibitor 0.8795 CYP450 3A4 inhibitor Inhibitor 0.5868 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9383 Ames test Non AMES toxic 0.6769 Carcinogenicity Non-carcinogens 0.5423 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5352 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9664 hERG inhibition (predictor II) Non-inhibitor 0.5242
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- 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 June 12, 2020 16:52