2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
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Identification
- Generic Name
- 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
- DrugBank Accession Number
- DB08026
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 365.4322
Monoisotopic: 365.196408393 - Chemical Formula
- C19H23N7O
- 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Imidazopyridines / Imidazo[1,2-a]pyridines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Piperidines / N-substituted imidazoles / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides show 5 more
- Substituents
- Alpha-amino acid amide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Heteroaromatic compound / Hydrocarbon derivative show 19 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
- AJLILYAPRHIFAS-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
- IUPAC Name
- 2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
- SMILES
- CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24801863
- PubChem Substance
- 99444497
- ChemSpider
- 22377451
- BindingDB
- 50271524
- ChEMBL
- CHEMBL485323
- ZINC
- ZINC000016052751
- PDBe Ligand
- JNO
- PDB Entries
- 3cgo
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 0.0206 mg/mL ALOGPS logP 1.83 ALOGPS logP -0.14 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.82 Chemaxon pKa (Strongest Basic) 7.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.45 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105.64 m3·mol-1 Chemaxon Polarizability 39.54 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 + 0.7966 Caco-2 permeable - 0.6323 P-glycoprotein substrate Substrate 0.8485 P-glycoprotein inhibitor I Inhibitor 0.8453 P-glycoprotein inhibitor II Non-inhibitor 0.7056 Renal organic cation transporter Inhibitor 0.5472 CYP450 2C9 substrate Non-substrate 0.8132 CYP450 2D6 substrate Non-substrate 0.5465 CYP450 3A4 substrate Substrate 0.6897 CYP450 1A2 substrate Non-inhibitor 0.7735 CYP450 2C9 inhibitor Non-inhibitor 0.7309 CYP450 2D6 inhibitor Non-inhibitor 0.8819 CYP450 2C19 inhibitor Non-inhibitor 0.743 CYP450 3A4 inhibitor Non-inhibitor 0.8836 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6422 Ames test Non AMES toxic 0.7871 Carcinogenicity Non-carcinogens 0.9223 Biodegradation Not ready biodegradable 0.9895 Rat acute toxicity 2.6089 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6697 hERG inhibition (predictor II) Inhibitor 0.7967
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-66c4e5338d2d17349d98 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-d76fa5bd604191ef9264 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-ac998604d7586843daac Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0bti-1019000000-6f1057ff6942bd0b09fd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gvt-2097000000-a8984900340ff109cdb9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01pa-0597000000-f5440b195c1a9ed41655 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]- 176.51433 predictedDeepCCS 1.0 (2019) [M+H]+ 178.87233 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.35782 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