1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea

Identification

Name
1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea
Accession Number
DB03044  (EXPT00616)
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
BIRB 796 BS / BIRB-796 BS
Categories
Not Available
UNII
HO1A8B3YVV
CAS number
Not Available
Weight
Average: 527.6572
Monoisotopic: 527.289640075
Chemical Formula
C31H37N5O3
InChI Key
MVCOAUNKQVWQHZ-UHFFFAOYSA-N
InChI
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
IUPAC Name
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
SMILES
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)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
156422
PubChem Substance
46506062
ChemSpider
137746
BindingDB
13533
ChEBI
40953
ChEMBL
CHEMBL103667
HET
B96
PDB Entries
1kv2 / 3fzs / 3npc / 4jvg / 4twn / 5n66

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentPsoriasis1
2TerminatedTreatmentRheumatoid Arthritis1

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 Solubility0.00375 mg/mLALOGPS
logP5.32ALOGPS
logP6.37ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.65 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity157.01 m3·mol-1ChemAxon
Polarizability59.73 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8737
Caco-2 permeable-0.532
P-glycoprotein substrateSubstrate0.8156
P-glycoprotein inhibitor IInhibitor0.8206
P-glycoprotein inhibitor IIInhibitor0.8018
Renal organic cation transporterNon-inhibitor0.6952
CYP450 2C9 substrateNon-substrate0.7781
CYP450 2D6 substrateNon-substrate0.7492
CYP450 3A4 substrateSubstrate0.7602
CYP450 1A2 substrateNon-inhibitor0.8708
CYP450 2C9 inhibitorInhibitor0.5409
CYP450 2D6 inhibitorNon-inhibitor0.8707
CYP450 2C19 inhibitorNon-inhibitor0.7406
CYP450 3A4 inhibitorInhibitor0.5858
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6253
Ames testNon AMES toxic0.5569
CarcinogenicityNon-carcinogens0.7383
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6340 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.51
hERG inhibition (predictor II)Inhibitor0.7139
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, 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
Naphthalenes / Toluenes / Alkyl aryl ethers / Morpholines / Heteroaromatic compounds / Ureas / Trialkylamines / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds
show 4 more
Substituents
Phenylpyrazole / Naphthalene / Alkyl aryl ether / Toluene / Monocyclic benzene moiety / Morpholine / Oxazinane / Benzenoid / Heteroaromatic compound / Carbonic acid derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:07