N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
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Identification
- Generic Name
- N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
- DrugBank Accession Number
- DB08064
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.874
Monoisotopic: 399.14620268 - Chemical Formula
- C20H22ClN5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. 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 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 / Alkyl aryl ethers / Pyridines and derivatives / Imidolactams / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Carbonic acid derivative / Carbonyl group / Chlorobenzene / Ether show 17 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
- NTMADESEDXKNFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
- IUPAC Name
- 3-(3-tert-butyl-1H-pyrazol-5-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
- SMILES
- CC(C)(C)C1=NNC(NC(=O)NC2=CC=C(Cl)C(COC3=CC=CN=C3)=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326866
- PubChem Substance
- 99444535
- ChemSpider
- 4484159
- BindingDB
- 13345
- ChEMBL
- CHEMBL191598
- ZINC
- ZINC000016051617
- PDBe Ligand
- L09
- PDB Entries
- 1wbn
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 0.00741 mg/mL ALOGPS logP 4.42 ALOGPS logP 4.4 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 11.05 Chemaxon pKa (Strongest Basic) 4.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.93 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 111.01 m3·mol-1 Chemaxon Polarizability 41.11 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9912 Blood Brain Barrier + 0.8371 Caco-2 permeable - 0.6366 P-glycoprotein substrate Non-substrate 0.552 P-glycoprotein inhibitor I Non-inhibitor 0.5441 P-glycoprotein inhibitor II Non-inhibitor 0.5871 Renal organic cation transporter Non-inhibitor 0.8074 CYP450 2C9 substrate Non-substrate 0.6673 CYP450 2D6 substrate Non-substrate 0.8202 CYP450 3A4 substrate Substrate 0.6377 CYP450 1A2 substrate Non-inhibitor 0.5866 CYP450 2C9 inhibitor Non-inhibitor 0.6315 CYP450 2D6 inhibitor Non-inhibitor 0.8767 CYP450 2C19 inhibitor Inhibitor 0.6494 CYP450 3A4 inhibitor Inhibitor 0.8576 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8895 Ames test Non AMES toxic 0.6172 Carcinogenicity Non-carcinogens 0.8099 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4502 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8776 hERG inhibition (predictor II) Non-inhibitor 0.6736
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052r-5951000000-a336aefa9717b455694f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0322900000-aa8bd6c527d0ca4a8caa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000e-1859000000-159b8e12e584f5d99110 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0pvi-1869200000-6a6c2b10f0fc4749f377 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f8i-5924000000-e5873bb1f4465706b198 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-5951000000-fad8272cbd038708ae28 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9310000000-cb9d98000c60323ccc69 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]- 196.26112 predictedDeepCCS 1.0 (2019) [M+H]+ 198.61914 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.50685 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- 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
- 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