S-Methyl Phosphocysteine
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Identification
- Generic Name
- S-Methyl Phosphocysteine
- DrugBank Accession Number
- DB02461
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 215.165
Monoisotopic: 215.001729637 - Chemical Formula
- C4H10NO5PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChemotaxis protein CheY Not Available Escherichia coli (strain K12) - 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
- 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 / Organic phosphonic acids / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides show 3 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / L-alpha-amino acid / L-cysteine-s-conjugate show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R021QK26O0
- CAS number
- Not Available
- InChI Key
- IIALWEPLPCANHU-VKHMYHEASA-N
- InChI
- InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-[(phosphonomethyl)sulfanyl]propanoic acid
- SMILES
- N[C@@H](CSCP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 192579
- PubChem Substance
- 46508988
- ChemSpider
- 167125
- ChEMBL
- CHEMBL175970
- PDBe Ligand
- CYQ
- PDB Entries
- 1c4w / 2id7 / 2id9 / 2idm / 4qyw
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 27.6 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.2 Chemaxon logS -0.89 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon pKa (Strongest Basic) 9.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.85 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 43.35 m3·mol-1 Chemaxon Polarizability 18.23 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8599 Blood Brain Barrier + 0.6008 Caco-2 permeable - 0.6945 P-glycoprotein substrate Non-substrate 0.6924 P-glycoprotein inhibitor I Non-inhibitor 0.9592 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9545 CYP450 2C9 substrate Non-substrate 0.8487 CYP450 2D6 substrate Non-substrate 0.8169 CYP450 3A4 substrate Non-substrate 0.6932 CYP450 1A2 substrate Non-inhibitor 0.7191 CYP450 2C9 inhibitor Non-inhibitor 0.9091 CYP450 2D6 inhibitor Non-inhibitor 0.8993 CYP450 2C19 inhibitor Non-inhibitor 0.8641 CYP450 3A4 inhibitor Non-inhibitor 0.7635 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9947 Ames test Non AMES toxic 0.8022 Carcinogenicity Non-carcinogens 0.8187 Biodegradation Not ready biodegradable 0.7178 Rat acute toxicity 1.8587 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9454 hERG inhibition (predictor II) Non-inhibitor 0.9448
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9400000000-cf90ad6e161bd2fa4b42 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-1910000000-fa97fe2738df6e31c69b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-7ee3ad5b3dc29b05c52c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9700000000-e9395e28c9fb270aaa84 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9500000000-843abed6f2becba5036b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-312a08ecaf06f176fe6d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-9000000000-5e71533ef539b6f35e90 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]- 131.54195 predictedDeepCCS 1.0 (2019) [M+H]+ 135.14056 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.58871 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChemotaxis protein CheY
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Involved in the transmission of sensory signals from the chemoreceptors to the flagellar motors. In its active (phosphorylated or acetylated) form, CheY exhibits enhanced binding to a switch compon...
- Gene Name
- cheY
- Uniprot ID
- P0AE67
- Uniprot Name
- Chemotaxis protein CheY
- Molecular Weight
- 14097.24 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17