Coenzyme A persulfide
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Identification
- Generic Name
- Coenzyme A persulfide
- DrugBank Accession Number
- DB04036
- Background
Coenzyme A persulfide is a possible in vivo inhibitor of mammalian short chain acyl-CoA dehydrogenase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 799.599
Monoisotopic: 799.087279055 - Chemical Formula
- C21H36N7O16P3S2
- Synonyms
- CoA persulfide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIsovaleryl-CoA dehydrogenase, mitochondrial Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as coenzyme a and derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Coenzyme A and derivatives
- Alternative Parents
- Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates show 15 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives show 42 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 81918-99-2
- InChI Key
- REVPHPVBPSIEKM-IBOSZNHHSA-N
- InChI
- InChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-disulfanylethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSS)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 174251
- PubChem Substance
- 46504967
- ChemSpider
- 152018
- ZINC
- ZINC000085432299
- PDBe Ligand
- COS
- PDB Entries
- 1ivh / 2jif / 2vig / 4l1f / 5ol2
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 4.26 mg/mL ALOGPS logP -0.43 ALOGPS logP -5.5 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 346.56 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 168.51 m3·mol-1 Chemaxon Polarizability 69.73 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.749 Blood Brain Barrier - 0.7458 Caco-2 permeable - 0.6891 P-glycoprotein substrate Substrate 0.7769 P-glycoprotein inhibitor I Non-inhibitor 0.6655 P-glycoprotein inhibitor II Non-inhibitor 0.9893 Renal organic cation transporter Non-inhibitor 0.9554 CYP450 2C9 substrate Non-substrate 0.8277 CYP450 2D6 substrate Non-substrate 0.7838 CYP450 3A4 substrate Substrate 0.5823 CYP450 1A2 substrate Non-inhibitor 0.8028 CYP450 2C9 inhibitor Non-inhibitor 0.8094 CYP450 2D6 inhibitor Non-inhibitor 0.8403 CYP450 2C19 inhibitor Non-inhibitor 0.7817 CYP450 3A4 inhibitor Non-inhibitor 0.7839 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.93 Ames test Non AMES toxic 0.6529 Carcinogenicity Non-carcinogens 0.8084 Biodegradation Not ready biodegradable 0.9836 Rat acute toxicity 2.6602 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9373 hERG inhibition (predictor II) Non-inhibitor 0.6263
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 288.8614119 predictedDarkChem Lite v0.1.0 [M-H]- 203.85042 predictedDeepCCS 1.0 (2019) [M+H]+ 289.4060119 predictedDarkChem Lite v0.1.0 [M+H]+ 205.6745 predictedDeepCCS 1.0 (2019) [M+Na]+ 289.6325119 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.2809 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on the ch-ch group of donors, with a flavin as acceptor
- Specific Function
- Not Available
- Gene Name
- IVD
- Uniprot ID
- P26440
- Uniprot Name
- Isovaleryl-CoA dehydrogenase, mitochondrial
- Molecular Weight
- 46319.05 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52