3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA

Identification

Name
3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
Accession Number
DB08095
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 455.937
Monoisotopic: 455.17241743
Chemical Formula
C23H26ClN5O3
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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
Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / Secondary alkylarylamines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Chlorobenzenes / Imidolactams / Aryl chlorides
show 9 more
Substituents
Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonic acid derivative
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ureas, aminopyrimidine, monochlorobenzenes, ethanolamines (CHEBI:47539)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZWYFTKPEHRQCCW-HNNXBMFYSA-N
InChI
InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
IUPAC Name
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
SMILES
[H][[email protected]@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O

References

General References
Not Available
PubChem Compound
6540299
PubChem Substance
99444566
ChemSpider
5022697
BindingDB
50411056
ChEMBL
CHEMBL379760
ZINC
ZINC000016052060
PDBe Ligand
LIB
PDB Entries
2ghl

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 Solubility0.0184 mg/mLALOGPS
logP3.78ALOGPS
logP4.33ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.61ChemAxon
pKa (Strongest Basic)2.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.61 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity127.1 m3·mol-1ChemAxon
Polarizability46.38 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9705
Blood Brain Barrier-0.6752
Caco-2 permeable-0.5101
P-glycoprotein substrateNon-substrate0.5222
P-glycoprotein inhibitor INon-inhibitor0.8706
P-glycoprotein inhibitor IINon-inhibitor0.8797
Renal organic cation transporterNon-inhibitor0.9128
CYP450 2C9 substrateNon-substrate0.7153
CYP450 2D6 substrateNon-substrate0.8171
CYP450 3A4 substrateSubstrate0.6003
CYP450 1A2 substrateNon-inhibitor0.5172
CYP450 2C9 inhibitorNon-inhibitor0.6858
CYP450 2D6 inhibitorNon-inhibitor0.9081
CYP450 2C19 inhibitorNon-inhibitor0.5085
CYP450 3A4 inhibitorNon-inhibitor0.6456
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6183
Ames testNon AMES toxic0.7586
CarcinogenicityNon-carcinogens0.8141
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.971
hERG inhibition (predictor II)Non-inhibitor0.5767
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

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:28 / Updated on June 12, 2020 10:52

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