N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea

Identification

Name
N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea
Accession Number
DB01807  (EXPT01987)
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: 368.86
Monoisotopic: 368.140389021
Chemical Formula
C20H21ClN4O
InChI Key
PEGHHVFLTANTIZ-PTGBLXJZSA-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/h4-13,24H,1-3H3,(H,22,26)/b23-18+
IUPAC Name
3-[(3E)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea
SMILES
CC(C)(C)C1=C\C(=N/C(=O)NC2=CC=C(Cl)C=C2)N(N1)C1=CC=CC=C1

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
656949
PubChem Substance
46508963
ChemSpider
22252465
BindingDB
13354
HET
L10
PDB Entries
1w82

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 Solubility0.0123 mg/mLALOGPS
logP4.34ALOGPS
logP4.73ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)7.15ChemAxon
pKa (Strongest Basic)7.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area56.73 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity127.5 m3·mol-1ChemAxon
Polarizability39.73 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9075
Caco-2 permeable-0.55
P-glycoprotein substrateNon-substrate0.7027
P-glycoprotein inhibitor INon-inhibitor0.5784
P-glycoprotein inhibitor IIInhibitor0.6953
Renal organic cation transporterNon-inhibitor0.8047
CYP450 2C9 substrateNon-substrate0.6385
CYP450 2D6 substrateNon-substrate0.826
CYP450 3A4 substrateSubstrate0.6427
CYP450 1A2 substrateNon-inhibitor0.7548
CYP450 2C9 inhibitorInhibitor0.6328
CYP450 2D6 inhibitorNon-inhibitor0.855
CYP450 2C19 inhibitorInhibitor0.8795
CYP450 3A4 inhibitorInhibitor0.5868
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9383
Ames testNon AMES toxic0.6769
CarcinogenicityNon-carcinogens0.5423
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5352 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9664
hERG inhibition (predictor II)Non-inhibitor0.5242
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
N-phenylureas / Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Organic carbonic acids and derivatives / Amidrazones / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides
show 3 more
Substituents
Phenylpyrazole / N-phenylurea / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound / Carboxylic acid amidrazone
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

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 14:49