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

Identification

Generic Name
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
DrugBank Accession Number
DB02277
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 306.791
Monoisotopic: 306.124738957
Chemical Formula
C15H19ClN4O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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
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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 / Aryl chlorides / Pyrazoles / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides
show 2 more
Substituents
Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Carbonic acid derivative / Carbonyl group / Chlorobenzene / Halobenzene / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrazoles, ureas, monochlorobenzenes (CHEBI:47249)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
446816
PubChem Substance
46504956
ChemSpider
394072
BindingDB
14831
ChEBI
47249
ChEMBL
CHEMBL87277
ZINC
ZINC000000165878
PDBe Ligand
BMU
PDB Entries
1kv1 / 3o8p / 3o8t / 3o8u

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
Water Solubility0.0631 mg/mLALOGPS
logP3.92ALOGPS
logP4.17Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.51Chemaxon
pKa (Strongest Basic)2.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.95 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity97.31 m3·mol-1Chemaxon
Polarizability31.27 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-MSsplash10-0zfr-3920000000-c9080ace6ca98b9755eb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0709000000-f2373ec270f6dcef4216
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0902000000-41ed86ae4736b6c222e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0900000000-932a2d23827229c97286
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfs-4904000000-bcbfdf599e852ff865f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3940000000-2b3140faa49e1b141e22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-ebc38810d02bf613c206
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.68636
predicted
DeepCCS 1.0 (2019)
[M+H]+170.04436
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.13751
predicted
DeepCCS 1.0 (2019)

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
  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 July 02, 2020 13:14