S-[(1-Hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
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Identification
- Generic Name
- S-[(1-Hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
- DrugBank Accession Number
- DB08456
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 341.489
Monoisotopic: 341.111934987 - Chemical Formula
- C16H23NO3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndolysin Not Available Enterobacteria phage T4 - 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
- ZXJJZPNUOZSZBU-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
- IUPAC Name
- 3-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-1-ol
- SMILES
- CC1(C)N(O)C(C)(C)C(=C1CSS(C)(=O)=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1zur
Clinical Trials
- Clinical Trials
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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 0.0624 mg/mL ALOGPS logP 2.49 ALOGPS logP 2.08 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 14.76 Chemaxon pKa (Strongest Basic) 0.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.61 m3·mol-1 Chemaxon Polarizability 36.4 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 + 0.9852 Blood Brain Barrier - 0.7492 Caco-2 permeable - 0.5908 P-glycoprotein substrate Substrate 0.8103 P-glycoprotein inhibitor I Non-inhibitor 0.8551 P-glycoprotein inhibitor II Non-inhibitor 0.9706 Renal organic cation transporter Non-inhibitor 0.923 CYP450 2C9 substrate Non-substrate 0.8222 CYP450 2D6 substrate Non-substrate 0.8049 CYP450 3A4 substrate Substrate 0.5076 CYP450 1A2 substrate Non-inhibitor 0.6608 CYP450 2C9 inhibitor Non-inhibitor 0.7181 CYP450 2D6 inhibitor Non-inhibitor 0.8482 CYP450 2C19 inhibitor Non-inhibitor 0.6536 CYP450 3A4 inhibitor Non-inhibitor 0.6989 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8694 Ames test Non AMES toxic 0.6316 Carcinogenicity Non-carcinogens 0.7466 Biodegradation Not ready biodegradable 0.9424 Rat acute toxicity 2.6894 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9809 hERG inhibition (predictor II) Non-inhibitor 0.8417
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01u0-1493000000-948944d721442bb628a0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0049000000-b97dd4f3eca0a44a3ec8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-b4309eb59a930b518733 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0091000000-cb3d1fba95dd85d7cbdf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-99b4fbe31e4c42f2dd69 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9260000000-9b9d075ddb0747935fa0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-029i-5690000000-58cd61cd2fefcbdb6872 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]- 180.95874 predictedDeepCCS 1.0 (2019) [M+H]+ 183.45332 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.65443 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 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 21:32 / Updated at June 12, 2020 16:52