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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates
Name
Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
Accession Number
DB02388  (EXPT00330)
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: 513.505
Monoisotopic: 512.222200532
Chemical Formula
C27H34Cl2N6
InChI Key
UQFRSHRWRKYNDE-UHFFFAOYSA-N
InChI
InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
IUPAC Name
N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
SMILES
CCCN1C(=NC(=C1C1=CC=NC(NC2CCCCC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCNCC1

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
447873
PubChem Substance
46504625
ChemSpider
394842
BindingDB
16016
ChEMBL
CHEMBL437747
ZINC
ZINC000012501995
PDBe Ligand
880
PDB Entries
4z9l

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 Solubility0.00223 mg/mLALOGPS
logP6.38ALOGPS
logP6.41ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.66 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity144.89 m3·mol-1ChemAxon
Polarizability57.19 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+0.5956
Caco-2 permeable-0.5585
P-glycoprotein substrateSubstrate0.7983
P-glycoprotein inhibitor IInhibitor0.5835
P-glycoprotein inhibitor IIInhibitor0.5745
Renal organic cation transporterInhibitor0.5908
CYP450 2C9 substrateNon-substrate0.8356
CYP450 2D6 substrateNon-substrate0.7967
CYP450 3A4 substrateNon-substrate0.5056
CYP450 1A2 substrateInhibitor0.7484
CYP450 2C9 inhibitorNon-inhibitor0.7116
CYP450 2D6 inhibitorInhibitor0.745
CYP450 2C19 inhibitorNon-inhibitor0.5738
CYP450 3A4 inhibitorInhibitor0.577
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7791
Ames testNon AMES toxic0.8014
CarcinogenicityNon-carcinogens0.868
BiodegradationNot ready biodegradable0.9961
Rat acute toxicity2.6944 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6549
hERG inhibition (predictor II)Inhibitor0.8153
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 / Dialkylamines
show 4 more
Substituents
5-phenylimidazole / 4-phenylimidazole / 1,2,4,5-tetrasubstituted imidazole / 1,2-dichlorobenzene / Aminopyrimidine / Chlorobenzene / Halobenzene / Aralkylamine / Secondary aliphatic/aromatic amine / Aryl chloride
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

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 February 06, 2020 11:28