Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
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Identification
- Generic Name
- Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
- DrugBank Accession Number
- DB03084
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 485.452
Monoisotopic: 484.190900404 - Chemical Formula
- C25H30Cl2N6
- 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 / Trialkylamines 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 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine, dichlorobenzene, piperidinylimidazole (CHEBI:47188)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447872
- PubChem Substance
- 46505259
- ChemSpider
- 394841
- BindingDB
- 16015
- ChEBI
- 47188
- ChEMBL
- CHEMBL252967
- ZINC
- ZINC000012153007
- PDBe Ligand
- 984
- PDB Entries
- 1pmn
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 0.0081 mg/mL ALOGPS logP 6.06 ALOGPS logP 5.46 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 15.07 Chemaxon pKa (Strongest Basic) 8.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.87 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 136.38 m3·mol-1 Chemaxon Polarizability 53.37 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 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 + 0.7537 Caco-2 permeable + 0.5874 P-glycoprotein substrate Substrate 0.8071 P-glycoprotein inhibitor I Non-inhibitor 0.7093 P-glycoprotein inhibitor II Non-inhibitor 0.7075 Renal organic cation transporter Inhibitor 0.5983 CYP450 2C9 substrate Non-substrate 0.8615 CYP450 2D6 substrate Non-substrate 0.7083 CYP450 3A4 substrate Substrate 0.5937 CYP450 1A2 substrate Inhibitor 0.5431 CYP450 2C9 inhibitor Non-inhibitor 0.824 CYP450 2D6 inhibitor Inhibitor 0.6085 CYP450 2C19 inhibitor Non-inhibitor 0.5769 CYP450 3A4 inhibitor Non-inhibitor 0.684 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5831 Ames test Non AMES toxic 0.784 Carcinogenicity Non-carcinogens 0.8977 Biodegradation Not ready biodegradable 0.9974 Rat acute toxicity 2.6931 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5086 hERG inhibition (predictor II) Inhibitor 0.7694
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-c2f2ab7eb2f36a036cea Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-03de7b8fb7a27c8fa75f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-4becf9db58a957fa3dcc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f72-1201900000-e7d56fbeab67c200bf75 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0100900000-abe7b404e8396b44910e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-5103900000-00757151a669193e0625 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.03706 predictedDeepCCS 1.0 (2019) [M+H]+ 208.43263 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.34517 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 June 12, 2020 16:52