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 ULysozyme 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
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. DetailsLysozyme
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific 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 releasin...
- 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