N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE
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Identification
- Generic Name
- N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE
- DrugBank Accession Number
- DB08776
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 225.268
Monoisotopic: 225.057197301 - Chemical Formula
- C9H11N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 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 n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- N-arylamides
- Direct Parent
- N-acetylarylamines
- Alternative Parents
- Thiazolecarboxylic acids and derivatives / 2-heteroaryl carboxamides / Azepines / Heteroaromatic compounds / Acetamides / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- 2-heteroaryl carboxamide / Acetamide / Aromatic heteropolycyclic compound / Azacycle / Azepine / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 11 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
- OYHOEDBNAJPFKK-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)
- IUPAC Name
- N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide
- SMILES
- CC(=O)NC1=NC2=C(S1)C(=O)NCCC2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 739358
- PubChem Substance
- 99445247
- ChemSpider
- 646276
- BindingDB
- 33206
- ChEMBL
- CHEMBL562743
- ZINC
- ZINC000008994842
- PDBe Ligand
- ZYQ
- PDB Entries
- 2wmq
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 0.241 mg/mL ALOGPS logP 0.11 ALOGPS logP 0.12 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 7.9 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.09 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 56.85 m3·mol-1 Chemaxon Polarizability 22.56 Å3 Chemaxon Number of Rings 2 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 + 0.9777 Blood Brain Barrier + 0.9836 Caco-2 permeable - 0.5945 P-glycoprotein substrate Non-substrate 0.5462 P-glycoprotein inhibitor I Non-inhibitor 0.748 P-glycoprotein inhibitor II Non-inhibitor 0.9284 Renal organic cation transporter Non-inhibitor 0.7889 CYP450 2C9 substrate Non-substrate 0.7048 CYP450 2D6 substrate Non-substrate 0.8187 CYP450 3A4 substrate Non-substrate 0.5435 CYP450 1A2 substrate Inhibitor 0.8079 CYP450 2C9 inhibitor Non-inhibitor 0.6533 CYP450 2D6 inhibitor Non-inhibitor 0.8846 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Inhibitor 0.5269 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5694 Ames test Non AMES toxic 0.6673 Carcinogenicity Non-carcinogens 0.9485 Biodegradation Ready biodegradable 0.658 Rat acute toxicity 2.1893 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.985 hERG inhibition (predictor II) Non-inhibitor 0.7486
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-2910000000-1bc338c3ce6ebba605b5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-d37ea509b09c4083a9ca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-4980000000-dadc5cade5c1e56b351d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-1490000000-198a1941a68cea52bcd7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2910000000-4c78667c51ad787e7b4f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0673-0900000000-77a9b5ccb7a1464f1b51 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9600000000-ee8b658c8f07a3f25466 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]- 146.1291 predictedDeepCCS 1.0 (2019) [M+H]+ 148.49083 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.09723 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 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 21:34 / Updated at June 12, 2020 16:52