4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
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Identification
- Generic Name
- 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
- DrugBank Accession Number
- DB08005
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 398.889
Monoisotopic: 398.162187095 - Chemical Formula
- C20H23ClN6O
- 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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- Indoles
- Alternative Parents
- Piperidinecarboxamides / Secondary alkylarylamines / Halopyrimidines / Aminopyrimidines and derivatives / Substituted pyrroles / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Ureas / Azacyclic compounds show 5 more
- Substituents
- 1-piperidinecarboxamide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ARMFMDYRYOKSOW-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
- IUPAC Name
- 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
- SMILES
- CCNC(=O)N1CCC(CC1)NC1=NC(C2=CNC3=CC=CC=C23)=C(Cl)C=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16129582
- PubChem Substance
- 99444476
- ChemSpider
- 17286398
- BindingDB
- 50211424
- ChEMBL
- CHEMBL248176
- ZINC
- ZINC000016052346
- PDBe Ligand
- J07
- PDB Entries
- 2p33
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 0.0185 mg/mL ALOGPS logP 3.83 ALOGPS logP 2.44 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.23 Chemaxon pKa (Strongest Basic) 2.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 85.94 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 111.56 m3·mol-1 Chemaxon Polarizability 42.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.6703 Caco-2 permeable - 0.697 P-glycoprotein substrate Substrate 0.7511 P-glycoprotein inhibitor I Inhibitor 0.8793 P-glycoprotein inhibitor II Inhibitor 0.7631 Renal organic cation transporter Inhibitor 0.5459 CYP450 2C9 substrate Non-substrate 0.7627 CYP450 2D6 substrate Non-substrate 0.6316 CYP450 3A4 substrate Substrate 0.6535 CYP450 1A2 substrate Inhibitor 0.5744 CYP450 2C9 inhibitor Non-inhibitor 0.7094 CYP450 2D6 inhibitor Inhibitor 0.6307 CYP450 2C19 inhibitor Inhibitor 0.5243 CYP450 3A4 inhibitor Non-inhibitor 0.5637 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8705 Ames test Non AMES toxic 0.6791 Carcinogenicity Non-carcinogens 0.8351 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5771 hERG inhibition (predictor II) Inhibitor 0.9136
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-9eca345e42957871d44d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-06caeeefa9fb32cb00f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0009000000-4aa5d31706c34b399726 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-7009000000-08159a038e923d0e0962 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0imj-0009000000-96a20fe22a10b2e9a947 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-7092000000-59f33757e8c828d7b3e8 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]- 189.31264 predictedDeepCCS 1.0 (2019) [M+H]+ 191.7678 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.44704 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
- 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. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52