NAV

S-Methyl Phosphocysteine

Identification

Generic Name
S-Methyl Phosphocysteine
DrugBank Accession Number
DB02461
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.165
Monoisotopic: 215.001729637
Chemical Formula
C4H10NO5PS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChemotaxis protein CheYNot AvailableEscherichia 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
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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 / 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
PubChem Compound
192579
PubChem Substance
46508988
ChemSpider
167125
ChEMBL
CHEMBL175970
PDBe Ligand
CYQ
PDB Entries
1c4w / 2id7 / 2id9 / 2idm / 4qyw

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 Solubility27.6 mg/mLALOGPS
logP-2.3ALOGPS
logP-3.2Chemaxon
logS-0.89ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
pKa (Strongest Basic)9.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area120.85 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity43.35 m3·mol-1Chemaxon
Polarizability18.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8599
Blood Brain Barrier+0.6008
Caco-2 permeable-0.6945
P-glycoprotein substrateNon-substrate0.6924
P-glycoprotein inhibitor INon-inhibitor0.9592
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9545
CYP450 2C9 substrateNon-substrate0.8487
CYP450 2D6 substrateNon-substrate0.8169
CYP450 3A4 substrateNon-substrate0.6932
CYP450 1A2 substrateNon-inhibitor0.7191
CYP450 2C9 inhibitorNon-inhibitor0.9091
CYP450 2D6 inhibitorNon-inhibitor0.8993
CYP450 2C19 inhibitorNon-inhibitor0.8641
CYP450 3A4 inhibitorNon-inhibitor0.7635
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9947
Ames testNon AMES toxic0.8022
CarcinogenicityNon-carcinogens0.8187
BiodegradationNot ready biodegradable0.7178
Rat acute toxicity1.8587 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9454
hERG inhibition (predictor II)Non-inhibitor0.9448
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-MSsplash10-0006-9400000000-cf90ad6e161bd2fa4b42
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-1910000000-fa97fe2738df6e31c69b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-7ee3ad5b3dc29b05c52c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9700000000-e9395e28c9fb270aaa84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9500000000-843abed6f2becba5036b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-312a08ecaf06f176fe6d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-9000000000-5e71533ef539b6f35e90
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]-131.54195
predicted
DeepCCS 1.0 (2019)
[M+H]+135.14056
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.58871
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chemotaxis 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
  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 13:17