NAV

2-oxopropyl-CoM

Identification

Generic Name
2-oxopropyl-CoM
DrugBank Accession Number
DB03163
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 198.26
Monoisotopic: 198.002050188
Chemical Formula
C5H10O4S2
Synonyms
  • 2-(2-Oxopropylthio)ethanesulfonate
  • 2-[(2-Oxopropyl)sulfanyl]ethanesulfonic acid
  • 2-ketopropyl-CoM
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2-oxopropyl-CoM reductase, carboxylatingNot AvailableXanthobacter autotrophicus (strain ATCC BAA-1158 / Py2)
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 organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfonic acids and derivatives
Sub Class
Organosulfonic acids and derivatives
Direct Parent
Organosulfonic acids
Alternative Parents
Sulfonyls / Alkanesulfonic acids / Ketones / Sulfenyl compounds / Dialkylthioethers / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Carbonyl group / Dialkylthioether / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound / Organosulfonic acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
S-substituted coenzyme M (CHEBI:15881)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CRNXHFXAXBWIRH-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
IUPAC Name
2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid
SMILES
CC(=O)CSCCS(O)(=O)=O

References

General References
Not Available
KEGG Compound
C11497
PubChem Compound
443231
PubChem Substance
46505444
ChemSpider
391495
ChEBI
15881
ZINC
ZINC000001532281
PDBe Ligand
KPC
PDB Entries
1mo9 / 2cfc / 3q6j

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 Solubility23.9 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.52Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)-1Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area71.44 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity43.56 m3·mol-1Chemaxon
Polarizability18.73 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9534
Blood Brain Barrier+0.9393
Caco-2 permeable-0.6137
P-glycoprotein substrateNon-substrate0.6675
P-glycoprotein inhibitor INon-inhibitor0.7295
P-glycoprotein inhibitor IINon-inhibitor0.9744
Renal organic cation transporterNon-inhibitor0.9165
CYP450 2C9 substrateNon-substrate0.8267
CYP450 2D6 substrateNon-substrate0.8373
CYP450 3A4 substrateNon-substrate0.5842
CYP450 1A2 substrateNon-inhibitor0.8549
CYP450 2C9 inhibitorNon-inhibitor0.8751
CYP450 2D6 inhibitorNon-inhibitor0.9127
CYP450 2C19 inhibitorNon-inhibitor0.8358
CYP450 3A4 inhibitorNon-inhibitor0.9675
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9708
Ames testNon AMES toxic0.7458
CarcinogenicityCarcinogens 0.7066
BiodegradationReady biodegradable0.8536
Rat acute toxicity2.2215 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.594
hERG inhibition (predictor II)Non-inhibitor0.7524
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-MSsplash10-0006-9200000000-424c9f44e4aca88cad90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-9300000000-a72da9ef1ff5957876ee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3900000000-2e4f8021b9ff8912471a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9000000000-401e8c9c3c04457a76ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-9200000000-a8053c99b96951f9dfe9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006y-9000000000-09b492bed4df6b5c22bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-9000000000-9c9b8315a27dc09bbf27
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]-129.55296
predicted
DeepCCS 1.0 (2019)
[M+H]+133.29732
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.12404
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2-oxopropyl-CoM reductase, carboxylating
Kind
Protein
Organism
Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2)
Pharmacological action
Unknown
General Function
Flavin adenine dinucleotide binding
Specific Function
Catalyzes the reductive cleavage of the thioether linkage of 2-ketopropyl-coenzyme M, and the subsequent carboxylation of the ketopropyl cleavage product, yielding the products acetoacetate and fre...
Gene Name
xecC
Uniprot ID
Q56839
Uniprot Name
2-oxopropyl-CoM reductase, carboxylating
Molecular Weight
57347.19 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 June 12, 2020 16:52