N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide
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Identification
- Generic Name
- N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide
- DrugBank Accession Number
- DB02538
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.2859
Monoisotopic: 267.112010063 - Chemical Formula
- C14H13N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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 imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyridines
- Sub Class
- Not Available
- Direct Parent
- Imidazopyridines
- Alternative Parents
- N-acetylarylamines / Imidazo[1,2-a]pyridines / Pyrimidines and pyrimidine derivatives / Pyridines and derivatives / N-substituted imidazoles / Heteroaromatic compounds / Acetamides / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Acetamide / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazo[1,2-a]pyridine show 14 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
- ZCRPPLDDHBLUES-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)
- IUPAC Name
- N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide
- SMILES
- CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12
References
- General References
- Not Available
- External Links
- PDB Entries
- 1oiq
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 0.0371 mg/mL ALOGPS logP 2.01 ALOGPS logP 0.84 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 11.02 Chemaxon pKa (Strongest Basic) 5.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.18 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.64 m3·mol-1 Chemaxon Polarizability 28.3 Å3 Chemaxon Number of Rings 3 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 + 0.9389 Caco-2 permeable + 0.6853 P-glycoprotein substrate Non-substrate 0.7376 P-glycoprotein inhibitor I Inhibitor 0.6484 P-glycoprotein inhibitor II Inhibitor 0.5755 Renal organic cation transporter Non-inhibitor 0.8263 CYP450 2C9 substrate Non-substrate 0.81 CYP450 2D6 substrate Non-substrate 0.8286 CYP450 3A4 substrate Substrate 0.5547 CYP450 1A2 substrate Inhibitor 0.8435 CYP450 2C9 inhibitor Non-inhibitor 0.9376 CYP450 2D6 inhibitor Non-inhibitor 0.9437 CYP450 2C19 inhibitor Non-inhibitor 0.7891 CYP450 3A4 inhibitor Non-inhibitor 0.7649 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.64 Ames test AMES toxic 0.838 Carcinogenicity Non-carcinogens 0.8668 Biodegradation Not ready biodegradable 0.9951 Rat acute toxicity 2.7479 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9706 hERG inhibition (predictor II) Non-inhibitor 0.6259
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-2190000000-179230f0ff710a61556c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-aa57588136b6edc24ff8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0090000000-8f317a699c6a3b8492e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-f2a2385f89eb16f3d75b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0090000000-2b4e1df30bd5cd20e881 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fsj-4980000000-d42d5d030f60c691ea29 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0940000000-34f7374f20f3a07c3697 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]- 172.7102078 predictedDarkChem Lite v0.1.0 [M-H]- 157.67787 predictedDeepCCS 1.0 (2019) [M+H]+ 172.3795078 predictedDarkChem Lite v0.1.0 [M+H]+ 160.03587 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.5673078 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.12901 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at August 01, 2020 13:43