N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE
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Identification
- Generic Name
- N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE
- DrugBank Accession Number
- DB07160
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 273.2824
Monoisotopic: 273.121237345 - Chemical Formula
- C12H19NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin B 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 isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Isoleucine and derivatives
- Alternative Parents
- N-acyl-L-alpha-amino acids / Methyl-branched fatty acids / Epoxy fatty acids / Oxirane carboxylic acids / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Carboxylic acid esters / Oxacyclic compounds / Dialkyl ethers / Carboxylic acids show 5 more
- Substituents
- Aliphatic heteromonocyclic compound / Branched fatty acid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid ester / Dialkyl ether / Dicarboxylic acid or derivatives / Epoxy fatty acid / Ether show 21 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MZJYLQZZISBOTF-JBDRJPRFSA-N
- InChI
- InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
- IUPAC Name
- (2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanoic acid
- SMILES
- [H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2dc8
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 27.6 mg/mL ALOGPS logP 0.88 ALOGPS logP 0.63 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.23 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 63.12 m3·mol-1 Chemaxon Polarizability 27.57 Å3 Chemaxon Number of Rings 1 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 + 0.6162 Blood Brain Barrier - 0.6968 Caco-2 permeable - 0.6815 P-glycoprotein substrate Non-substrate 0.631 P-glycoprotein inhibitor I Non-inhibitor 0.635 P-glycoprotein inhibitor II Non-inhibitor 0.6945 Renal organic cation transporter Non-inhibitor 0.973 CYP450 2C9 substrate Non-substrate 0.8339 CYP450 2D6 substrate Non-substrate 0.8333 CYP450 3A4 substrate Non-substrate 0.5554 CYP450 1A2 substrate Non-inhibitor 0.7762 CYP450 2C9 inhibitor Non-inhibitor 0.7598 CYP450 2D6 inhibitor Non-inhibitor 0.8794 CYP450 2C19 inhibitor Non-inhibitor 0.786 CYP450 3A4 inhibitor Non-inhibitor 0.5769 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8868 Ames test Non AMES toxic 0.6672 Carcinogenicity Non-carcinogens 0.873 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.2891 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.998 hERG inhibition (predictor II) Non-inhibitor 0.959
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-100s-9640000000-4423244b08e849ae93a5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9770000000-057693e94b674c74f57a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0g59-2790000000-637d513d5b6e0fc853c1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-7910000000-3b398cf6746b0b1ef118 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-9500000000-18605ca65c75a173157c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9310000000-0f2c035674a1bc0603a9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9310000000-05c5812b754aabe667b5 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]- 162.50648 predictedDeepCCS 1.0 (2019) [M+H]+ 164.90204 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.16588 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
- Gene Name
- CTSB
- Uniprot ID
- P07858
- Uniprot Name
- Cathepsin B
- Molecular Weight
- 37821.35 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 21:19 / Updated at June 12, 2020 16:52