(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE
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Identification
- Generic Name
- (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE
- DrugBank Accession Number
- DB06904
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 299.343
Monoisotopic: 299.082743349 - Chemical Formula
- C13H17NO5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USignal peptidase I 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KYVQFVHQVGHNFK-UISBYWKRSA-N
- InChI
- InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
- IUPAC Name
- prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
- SMILES
- [H][C@](C)(OC(C)=O)[C@@]([H])(C=O)[C@@]1([H])NC(=CS1)C(=O)OCC=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704302
- PubChem Substance
- 99443375
- ChemSpider
- 35033694
- ZINC
- ZINC000103522228
- PDBe Ligand
- 1PN
- PDB Entries
- 1b12
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 0.428 mg/mL ALOGPS logP 1.31 ALOGPS logP 0.6 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 16.31 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 81.7 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 75.26 m3·mol-1 Chemaxon Polarizability 29.83 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 + 0.8089 Blood Brain Barrier - 0.9172 Caco-2 permeable - 0.542 P-glycoprotein substrate Non-substrate 0.6517 P-glycoprotein inhibitor I Non-inhibitor 0.5096 P-glycoprotein inhibitor II Non-inhibitor 0.9431 Renal organic cation transporter Non-inhibitor 0.8964 CYP450 2C9 substrate Non-substrate 0.8358 CYP450 2D6 substrate Non-substrate 0.8209 CYP450 3A4 substrate Substrate 0.5914 CYP450 1A2 substrate Non-inhibitor 0.6015 CYP450 2C9 inhibitor Non-inhibitor 0.7049 CYP450 2D6 inhibitor Non-inhibitor 0.8951 CYP450 2C19 inhibitor Non-inhibitor 0.5786 CYP450 3A4 inhibitor Non-inhibitor 0.832 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7858 Ames test Non AMES toxic 0.6909 Carcinogenicity Non-carcinogens 0.86 Biodegradation Ready biodegradable 0.8628 Rat acute toxicity 2.2105 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9934 hERG inhibition (predictor II) Non-inhibitor 0.9294
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9330000000-d0f89028c0fa1393e042 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-4890000000-ab9d6ee47625744ac291 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0gvo-0291000000-57c22249cc7795fb6586 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfu-1980000000-7f71565344105353e1b6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9820000000-f16acefe3cb3e2a34d4d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-5900000000-bfa9f52ccd9c44b6b62c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abi-6910000000-ccdadf8c6c99e048aa3a 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]- 165.15169 predictedDeepCCS 1.0 (2019) [M+H]+ 167.54726 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.56166 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSignal peptidase I
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Toxic substance binding
- Specific Function
- Not Available
- Gene Name
- lepB
- Uniprot ID
- P00803
- Uniprot Name
- Signal peptidase I
- Molecular Weight
- 35960.075 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 21:17 / Updated at June 12, 2020 16:52