NAV

S-Methyl Thiocysteine Group

Identification

Generic Name
S-Methyl Thiocysteine Group
DrugBank Accession Number
DB02361
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 167.25
Monoisotopic: 167.007469917
Chemical Formula
C4H9NO2S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndoglucanase GNot AvailableClostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-cysteine-S-conjugates
Alternative Parents
L-alpha-amino acids / Dialkyldisulfides / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkyldisulfide / Hydrocarbon derivative / L-alpha-amino acid / L-cysteine-s-conjugate
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PYFNLWPQPNXHCS-VKHMYHEASA-N
InChI
InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
IUPAC Name
(2R)-2-amino-3-(methyldisulfanyl)propanoic acid
SMILES
[H][C@](N)(CSSC)C(O)=O

References

General References
Not Available
PubChem Compound
3080775
PubChem Substance
46507768
ChemSpider
2338507
PDBe Ligand
SCH
PDB Entries
1aex / 1fxd / 1k72 / 1s01 / 1yal / 1ypv / 2xz5 / 3kfq / 3kse / 3n5e …
show 37 more

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 Solubility19.3 mg/mLALOGPS
logP-2.1ALOGPS
logP-2.3Chemaxon
logS-0.94ALOGPS
pKa (Strongest Acidic)2.15Chemaxon
pKa (Strongest Basic)9.04Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity41.01 m3·mol-1Chemaxon
Polarizability16.09 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9833
Blood Brain Barrier+0.7711
Caco-2 permeable-0.693
P-glycoprotein substrateNon-substrate0.6695
P-glycoprotein inhibitor INon-inhibitor0.9818
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.922
CYP450 2C9 substrateNon-substrate0.8456
CYP450 2D6 substrateNon-substrate0.792
CYP450 3A4 substrateNon-substrate0.755
CYP450 1A2 substrateNon-inhibitor0.8675
CYP450 2C9 inhibitorNon-inhibitor0.9268
CYP450 2D6 inhibitorNon-inhibitor0.9372
CYP450 2C19 inhibitorNon-inhibitor0.9369
CYP450 3A4 inhibitorNon-inhibitor0.8888
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9908
Ames testNon AMES toxic0.7024
CarcinogenicityNon-carcinogens0.8069
BiodegradationReady biodegradable0.5943
Rat acute toxicity1.8720 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9851
hERG inhibition (predictor II)Non-inhibitor0.9747
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-MSsplash10-0077-9100000000-75d0a0ca69c73927a21f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-5836af05b59846400eed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9000000000-a7e6875bc167d042b57f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9700000000-84e795b7dcfbcc596f27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-442353b21f684df2a1c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fv-9000000000-43823e35dddb6ef717f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-912f6e2615b11280cd6b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.2382724
predicted
DarkChem Lite v0.1.0
[M-H]-131.0873724
predicted
DarkChem Lite v0.1.0
[M-H]-125.050415
predicted
DeepCCS 1.0 (2019)
[M+H]+132.2598724
predicted
DarkChem Lite v0.1.0
[M+H]+132.2551724
predicted
DarkChem Lite v0.1.0
[M+H]+128.59952
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.3225724
predicted
DarkChem Lite v0.1.0
[M+Na]+131.7153724
predicted
DarkChem Lite v0.1.0
[M+Na]+137.7429
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoglucanase G
Kind
Protein
Organism
Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
Pharmacological action
Unknown
General Function
Cellulose binding
Specific Function
The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases th...
Gene Name
celCCG
Uniprot ID
P37700
Uniprot Name
Endoglucanase G
Molecular Weight
79775.34 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15