N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
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Identification
- Generic Name
- N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
- DrugBank Accession Number
- DB07591
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 239.294
Monoisotopic: 239.072847365 - Chemical Formula
- C10H13N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Escherichia coli (strain K12) - 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
- N-arylamides / Thiazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Heteroaromatic compound / Hydrocarbon derivative / N-arylamide / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 1,3-thiazole (CHEBI:41719)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BJHPYHUDDCVBNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
- IUPAC Name
- N'-cyclopentyl-N-(1,3-thiazol-2-yl)ethanediamide
- SMILES
- O=C(NC1CCCC1)C(=O)NC1=NC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2255489
- PubChem Substance
- 99444062
- ChemSpider
- 1687578
- ChEMBL
- CHEMBL1092824
- ZINC
- ZINC000002912211
- PDBe Ligand
- CT0
- PDB Entries
- 2evo
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 0.288 mg/mL ALOGPS logP 1.35 ALOGPS logP 1.29 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 7.14 Chemaxon pKa (Strongest Basic) -0.16 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.09 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.53 m3·mol-1 Chemaxon Polarizability 24.36 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 + 0.6732 Blood Brain Barrier + 0.9622 Caco-2 permeable - 0.6162 P-glycoprotein substrate Non-substrate 0.5604 P-glycoprotein inhibitor I Non-inhibitor 0.863 P-glycoprotein inhibitor II Non-inhibitor 0.9817 Renal organic cation transporter Non-inhibitor 0.9241 CYP450 2C9 substrate Non-substrate 0.8366 CYP450 2D6 substrate Non-substrate 0.8169 CYP450 3A4 substrate Non-substrate 0.7192 CYP450 1A2 substrate Inhibitor 0.5183 CYP450 2C9 inhibitor Non-inhibitor 0.5604 CYP450 2D6 inhibitor Non-inhibitor 0.9194 CYP450 2C19 inhibitor Non-inhibitor 0.635 CYP450 3A4 inhibitor Non-inhibitor 0.6723 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.6519 Carcinogenicity Non-carcinogens 0.9475 Biodegradation Not ready biodegradable 0.5413 Rat acute toxicity 2.2191 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9781 hERG inhibition (predictor II) Non-inhibitor 0.8552
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05ox-9310000000-7edc12a55f07f80039f4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0590000000-9a350e87561a5891cf61 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fxx-7950000000-5c34ba45b5eaf6fc9274 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-a6b0c79192950621349a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-773f5a7e336f03778589 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9700000000-ca08a49411dbcd70757c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-8a0c41c00652faafe413 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]- 152.87492 predictedDeepCCS 1.0 (2019) [M+H]+ 155.23294 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.00294 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0AE18
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 29330.585 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 21:23 / Updated at June 12, 2020 16:52