1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea

Identification

Name
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
Accession Number
DB02277  (EXPT00726)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 306.791
Monoisotopic: 306.124738957
Chemical Formula
C15H19ClN4O
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446816
PubChem Substance
46504956
ChemSpider
394072
BindingDB
14831
ChEBI
47249
ChEMBL
CHEMBL87277
HET
BMU
PDB Entries
1kv1 / 3o8p / 3o8t / 3o8u / 3obj / 3oc1

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0631 mg/mLALOGPS
logP3.92ALOGPS
logP4.17ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.61ChemAxon
pKa (Strongest Basic)2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.95 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.31 m3·mol-1ChemAxon
Polarizability31.29 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9182
Caco-2 permeable-0.5144
P-glycoprotein substrateNon-substrate0.7095
P-glycoprotein inhibitor INon-inhibitor0.8488
P-glycoprotein inhibitor IINon-inhibitor0.8391
Renal organic cation transporterNon-inhibitor0.8767
CYP450 2C9 substrateNon-substrate0.6967
CYP450 2D6 substrateNon-substrate0.8213
CYP450 3A4 substrateSubstrate0.571
CYP450 1A2 substrateNon-inhibitor0.6394
CYP450 2C9 inhibitorNon-inhibitor0.8743
CYP450 2D6 inhibitorNon-inhibitor0.9277
CYP450 2C19 inhibitorInhibitor0.8005
CYP450 3A4 inhibitorNon-inhibitor0.5347
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5719
Ames testNon AMES toxic0.6374
CarcinogenicityNon-carcinogens0.7839
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7071 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.955
hERG inhibition (predictor II)Non-inhibitor0.7412
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-phenylurea / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Azole / Heteroaromatic compound / Pyrazole / Carbonic acid derivative / Urea
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrazoles, ureas, monochlorobenzenes (CHEBI:47249)

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:55