NAV

N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea

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
3D
Similar Structures
Weight
Average: 368.87
Monoisotopic: 368.140389
Chemical Formula
C20H21ClN4O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
656949
PubChem Substance
46508963
ChemSpider
571189
BindingDB
13354
ChEMBL
CHEMBL85860
ZINC
ZINC000013474619
PDBe Ligand
L10
PDB Entries
1w82

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP5.83Chemaxon
pKa (Strongest Acidic)11.37Chemaxon
pKa (Strongest Basic)1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.95 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity106.77 m3·mol-1Chemaxon
Polarizability38.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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 MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-1b93fd690fcd5d5f9080
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0029000000-53b8db9eb9863ebf59f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0059000000-f73d92dcaf77f9085246
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r6-1592000000-5686e38f92a77c87d139
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1921000000-0a3dc5f95d264f982992
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-3db15ba35efd1f18d6ec
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Mitogen-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52