N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA

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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Contraindications & Blackbox Warnings
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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 / 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
PubChem Compound
5326866
PubChem Substance
99444535
ChemSpider
4484159
BindingDB
13345
ChEMBL
CHEMBL191598
ZINC
ZINC000016051617
PDBe Ligand
L09
PDB Entries
1wbn

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 Solubility0.00741 mg/mLALOGPS
logP4.42ALOGPS
logP4.4ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.05ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area91.93 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity111.01 m3·mol-1ChemAxon
Polarizability41.11 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9912
Blood Brain Barrier+0.8371
Caco-2 permeable-0.6366
P-glycoprotein substrateNon-substrate0.552
P-glycoprotein inhibitor INon-inhibitor0.5441
P-glycoprotein inhibitor IINon-inhibitor0.5871
Renal organic cation transporterNon-inhibitor0.8074
CYP450 2C9 substrateNon-substrate0.6673
CYP450 2D6 substrateNon-substrate0.8202
CYP450 3A4 substrateSubstrate0.6377
CYP450 1A2 substrateNon-inhibitor0.5866
CYP450 2C9 inhibitorNon-inhibitor0.6315
CYP450 2D6 inhibitorNon-inhibitor0.8767
CYP450 2C19 inhibitorInhibitor0.6494
CYP450 3A4 inhibitorInhibitor0.8576
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8895
Ames testNon AMES toxic0.6172
CarcinogenicityNon-carcinogens0.8099
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4502 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8776
hERG inhibition (predictor II)Non-inhibitor0.6736
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

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. 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