S-[(1-Hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

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
Thumb
Weight
Average: 341.489
Monoisotopic: 341.111934987
Chemical Formula
C16H23NO3S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria 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
Adverseeffects
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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
PubChem Compound
131704309
PubChem Substance
99444927
ChemSpider
59052681
PDBe Ligand
R1F
PDB Entries
1zur

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0624 mg/mLALOGPS
logP2.49ALOGPS
logP2.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.76ChemAxon
pKa (Strongest Basic)0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.61 m3·mol-1ChemAxon
Polarizability36.4 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9852
Blood Brain Barrier-0.7492
Caco-2 permeable-0.5908
P-glycoprotein substrateSubstrate0.8103
P-glycoprotein inhibitor INon-inhibitor0.8551
P-glycoprotein inhibitor IINon-inhibitor0.9706
Renal organic cation transporterNon-inhibitor0.923
CYP450 2C9 substrateNon-substrate0.8222
CYP450 2D6 substrateNon-substrate0.8049
CYP450 3A4 substrateSubstrate0.5076
CYP450 1A2 substrateNon-inhibitor0.6608
CYP450 2C9 inhibitorNon-inhibitor0.7181
CYP450 2D6 inhibitorNon-inhibitor0.8482
CYP450 2C19 inhibitorNon-inhibitor0.6536
CYP450 3A4 inhibitorNon-inhibitor0.6989
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8694
Ames testNon AMES toxic0.6316
CarcinogenicityNon-carcinogens0.7466
BiodegradationNot ready biodegradable0.9424
Rat acute toxicity2.6894 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9809
hERG inhibition (predictor II)Non-inhibitor0.8417
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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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
  1. 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 on September 15, 2010 21:32 / Updated on June 12, 2020 16:52