Identification
NameS-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Accession NumberDB08217
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 265.393
Monoisotopic: 265.080634859
Chemical FormulaC10H19NO3S2
InChI KeyMXZPGYFBZHBAQM-UHFFFAOYSA-N
InChI
InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
IUPAC Name
3-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
SMILES
CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Eukaryotic translation initiation factor 4EProteinunknownNot AvailableHumanP06730 details
Uncharacterized proteinProteinunknownNot AvailableMycobacterium tuberculosis H37RvO06796 details
Carcinoembryonic antigen-related cell adhesion molecule 5ProteinunknownNot AvailableHumanP06731 details
Afimbrial adhesin AFA-IIIProteinunknownNot AvailableEscherichia coliQ57254 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.754 mg/mLALOGPS
logP1.22ALOGPS
logP0.57ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.76ChemAxon
pKa (Strongest Basic)0.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.23 m3·mol-1ChemAxon
Polarizability27.51 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9785
Blood Brain Barrier+0.9696
Caco-2 permeable-0.5309
P-glycoprotein substrateNon-substrate0.6155
P-glycoprotein inhibitor INon-inhibitor0.6553
P-glycoprotein inhibitor IINon-inhibitor0.9197
Renal organic cation transporterNon-inhibitor0.8164
CYP450 2C9 substrateNon-substrate0.7501
CYP450 2D6 substrateNon-substrate0.7935
CYP450 3A4 substrateSubstrate0.5729
CYP450 1A2 substrateNon-inhibitor0.6899
CYP450 2C9 inhibitorNon-inhibitor0.725
CYP450 2D6 inhibitorNon-inhibitor0.8417
CYP450 2C19 inhibitorNon-inhibitor0.6467
CYP450 3A4 inhibitorNon-inhibitor0.5944
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5485
Ames testNon AMES toxic0.7462
CarcinogenicityNon-carcinogens0.7756
BiodegradationNot ready biodegradable0.997
Rat acute toxicity2.6125 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9426
hERG inhibition (predictor II)Non-inhibitor0.8266
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative ParentsSulfonyls / Sulfenyl compounds / N-organohydroxylamines / Azacyclic compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsSulfonyl / Pyrroline / Azacycle / N-organohydroxylamine / Sulfenyl compound / Organic nitrogen compound / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organosulfur compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Translation initiation factor activity
Specific Function:
Recognizes and binds the 7-methylguanosine-containing mRNA cap during an early step in the initiation of protein synthesis and facilitates ribosome binding by inducing the unwinding of the mRNAs secondary structures. Component of the CYFIP1-EIF4E-FMR1 complex which binds to the mRNA cap and mediates translational repression. In the CYFIP1-EIF4E-FMR1 complex this subunit mediates the binding to ...
Gene Name:
EIF4E
Uniprot ID:
P06730
Uniprot Name:
Eukaryotic translation initiation factor 4E
Molecular Weight:
25097.07 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. [PubMed:10592235 ]
Kind
Protein
Organism
Mycobacterium tuberculosis H37Rv
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
O06796
Uniprot Name:
Possible exported protein
Molecular Weight:
13487.38 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. [PubMed:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
Cell surface glycoprotein that plays a role in cell adhesion and in intracellular signaling. Receptor for E.coli Dr adhesins.
Gene Name:
CEACAM5
Uniprot ID:
P06731
Uniprot Name:
Carcinoembryonic antigen-related cell adhesion molecule 5
Molecular Weight:
76794.015 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. [PubMed:10592235 ]
Kind
Protein
Organism
Escherichia coli
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Hemagglutinins of uropathogenic E.coli mediate adherence to the upper urinary tract. These adhesins bind to the Dr blood group antigen and also agglutinate human erythrocytes in the presence of D-mannose (mannose-resistant hemagglutination (MRHA)).
Gene Name:
afaE3
Uniprot ID:
Q57254
Uniprot Name:
Afimbrial adhesin AFA-III
Molecular Weight:
17075.155 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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:29 / Updated on July 07, 2017 03:06