S-Phosphocysteine
Identification
- Name
- S-Phosphocysteine
- Accession Number
- DB03544
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Phosphocysteine (DB03544)
- Weight
- Average: 201.138
Monoisotopic: 200.986079573 - Chemical Formula
- C3H8NO5PS
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UEnamine/imine deaminase Not Available Escherichia coli (strain K12) UN,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
- 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 / Amino acids / Sulfenyl compounds / Organothiophosphorus compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / L-cysteine-s-conjugate / Monocarboxylic acid or derivatives show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- organic thiophosphate, phosphoamino acid, S-substituted L-cysteine (CHEBI:22066)
Chemical Identifiers
- UNII
- 71TL25Z12V
- CAS number
- Not Available
- InChI Key
- MNEMQJJMDDZXRO-REOHCLBHSA-N
- InChI
- InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-(phosphonosulfanyl)propanoic acid
- SMILES
- N[C@@H](CSP(O)(O)=O)C(O)=O
References
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 42.9 mg/mL ALOGPS logP -2.3 ALOGPS logP -3 ChemAxon logS -0.67 ALOGPS pKa (Strongest Acidic) 1.5 ChemAxon pKa (Strongest Basic) 9.9 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 120.85 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 39.52 m3·mol-1 ChemAxon Polarizability 16.25 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 - 0.716 Blood Brain Barrier + 0.6899 Caco-2 permeable - 0.7134 P-glycoprotein substrate Non-substrate 0.7978 P-glycoprotein inhibitor I Non-inhibitor 0.9746 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9651 CYP450 2C9 substrate Non-substrate 0.7866 CYP450 2D6 substrate Non-substrate 0.8172 CYP450 3A4 substrate Non-substrate 0.739 CYP450 1A2 substrate Non-inhibitor 0.694 CYP450 2C9 inhibitor Non-inhibitor 0.8738 CYP450 2D6 inhibitor Non-inhibitor 0.9189 CYP450 2C19 inhibitor Non-inhibitor 0.8608 CYP450 3A4 inhibitor Non-inhibitor 0.8306 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9961 Ames test Non AMES toxic 0.7535 Carcinogenicity Non-carcinogens 0.7671 Biodegradation Ready biodegradable 0.855 Rat acute toxicity 2.1025 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9853 hERG inhibition (predictor II) Non-inhibitor 0.9648
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Unfolded protein binding
- Specific Function
- Accelerates the release of ammonia from reactive enamine/imine intermediates of the PLP-dependent threonine dehydratase (IlvA) in the low water environment of the cell. It catalyzes the deamination...
- Gene Name
- ridA
- Uniprot ID
- P0AF93
- Uniprot Name
- 2-iminobutanoate/2-iminopropanoate deaminase
- Molecular Weight
- 13611.475 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Protein-phosphocysteine-n,n'-diacetylchitobiose phosphotransferase system transporter activity
- Specific Function
- The phosphoenolpyruvate-dependent sugar phosphotransferase system (sugar PTS), a major carbohydrate active -transport system, catalyzes the phosphorylation of incoming sugar substrates concomitantl...
- Gene Name
- chbB
- Uniprot ID
- P69795
- Uniprot Name
- N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIB component
- Molecular Weight
- 11426.435 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52