Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

Identification

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Name
Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
Accession Number
DB03084  (EXPT00348)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 485.452
Monoisotopic: 484.190900404
Chemical Formula
C25H30Cl2N6
InChI Key
XCTKFTOEAKJMII-UHFFFAOYSA-N
InChI
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
IUPAC Name
N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
SMILES
CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not 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
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

References

General References
Not Available
External Links
PubChem Compound
447872
PubChem Substance
46505259
ChemSpider
394841
BindingDB
16015
ChEBI
47188
ChEMBL
CHEMBL252967
HET
984
PDB Entries
1pmn

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0081 mg/mLALOGPS
logP6.06ALOGPS
logP5.46ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)8.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.87 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity136.38 m3·mol-1ChemAxon
Polarizability53.37 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7537
Caco-2 permeable+0.5874
P-glycoprotein substrateSubstrate0.8071
P-glycoprotein inhibitor INon-inhibitor0.7093
P-glycoprotein inhibitor IINon-inhibitor0.7075
Renal organic cation transporterInhibitor0.5983
CYP450 2C9 substrateNon-substrate0.8615
CYP450 2D6 substrateNon-substrate0.7083
CYP450 3A4 substrateSubstrate0.5937
CYP450 1A2 substrateInhibitor0.5431
CYP450 2C9 inhibitorNon-inhibitor0.824
CYP450 2D6 inhibitorInhibitor0.6085
CYP450 2C19 inhibitorNon-inhibitor0.5769
CYP450 3A4 inhibitorNon-inhibitor0.684
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5831
Ames testNon AMES toxic0.784
CarcinogenicityNon-carcinogens0.8977
BiodegradationNot ready biodegradable0.9974
Rat acute toxicity2.6931 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5086
hERG inhibition (predictor II)Inhibitor0.7694
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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
1,2,4,5-tetrasubstituted imidazoles / Dichlorobenzenes / Secondary alkylarylamines / Aralkylamines / Aminopyrimidines and derivatives / Piperidines / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Trialkylamines
show 4 more
Substituents
5-phenylimidazole / 4-phenylimidazole / 1,2,4,5-tetrasubstituted imidazole / 1,2-dichlorobenzene / Aminopyrimidine / Chlorobenzene / Halobenzene / Secondary aliphatic/aromatic amine / Aralkylamine / Aryl chloride
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, dichlorobenzene, piperidinylimidazole (CHEBI:47188)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 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 02, 2019 06:25