Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
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Identification
- Generic Name
- Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
- DrugBank Accession Number
- DB02388
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 513.505
Monoisotopic: 512.222200532 - Chemical Formula
- C27H34Cl2N6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 10 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- 1,2,4,5-tetrasubstituted imidazole / 1,2-dichlorobenzene / 4-phenylimidazole / 5-phenylimidazole / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 18 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
- 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
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
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
Property Value Source Water Solubility 0.00223 mg/mL ALOGPS logP 6.38 ALOGPS logP 6.41 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 15.07 Chemaxon pKa (Strongest Basic) 10 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.66 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 144.89 m3·mol-1 Chemaxon Polarizability 57.19 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.5956 Caco-2 permeable - 0.5585 P-glycoprotein substrate Substrate 0.7983 P-glycoprotein inhibitor I Inhibitor 0.5835 P-glycoprotein inhibitor II Inhibitor 0.5745 Renal organic cation transporter Inhibitor 0.5908 CYP450 2C9 substrate Non-substrate 0.8356 CYP450 2D6 substrate Non-substrate 0.7967 CYP450 3A4 substrate Non-substrate 0.5056 CYP450 1A2 substrate Inhibitor 0.7484 CYP450 2C9 inhibitor Non-inhibitor 0.7116 CYP450 2D6 inhibitor Inhibitor 0.745 CYP450 2C19 inhibitor Non-inhibitor 0.5738 CYP450 3A4 inhibitor Inhibitor 0.577 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7791 Ames test Non AMES toxic 0.8014 Carcinogenicity Non-carcinogens 0.868 Biodegradation Not ready biodegradable 0.9961 Rat acute toxicity 2.6944 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6549 hERG inhibition (predictor II) Inhibitor 0.8153
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.5071 predictedDeepCCS 1.0 (2019) [M+H]+ 216.90266 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.81519 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 10
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16