3-thiaoctanoyl-CoA
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Identification
- Generic Name
- 3-thiaoctanoyl-CoA
- DrugBank Accession Number
- DB03415
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 911.769
Monoisotopic: 911.176094061 - Chemical Formula
- C28H48N7O17P3S2
- Synonyms
- 3-thiaoctanoyl-coenzyme A
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMedium-chain specific acyl-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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- Acyl CoAs
- Alternative Parents
- Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Glycosylamines / Beta amino acids and derivatives / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Monoalkyl phosphates show 19 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives show 48 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- medium-chain fatty acyl-CoA (CHEBI:41611)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JMFXDZKFFYUOAN-SVHODSNWSA-N
- InChI
- InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1udy
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 logP -3.8 Chemaxon pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 363.63 Å2 Chemaxon Rotatable Bond Count 26 Chemaxon Refractivity 203.21 m3·mol-1 Chemaxon Polarizability 85.77 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 + 0.9122 Blood Brain Barrier - 0.8536 Caco-2 permeable - 0.6768 P-glycoprotein substrate Substrate 0.87 P-glycoprotein inhibitor I Non-inhibitor 0.5948 P-glycoprotein inhibitor II Non-inhibitor 0.982 Renal organic cation transporter Non-inhibitor 0.9669 CYP450 2C9 substrate Non-substrate 0.7877 CYP450 2D6 substrate Non-substrate 0.7932 CYP450 3A4 substrate Substrate 0.5999 CYP450 1A2 substrate Non-inhibitor 0.7922 CYP450 2C9 inhibitor Non-inhibitor 0.7672 CYP450 2D6 inhibitor Non-inhibitor 0.8162 CYP450 2C19 inhibitor Non-inhibitor 0.7525 CYP450 3A4 inhibitor Non-inhibitor 0.6861 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9376 Ames test Non AMES toxic 0.6204 Carcinogenicity Non-carcinogens 0.7926 Biodegradation Not ready biodegradable 0.9835 Rat acute toxicity 2.6772 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9566 hERG inhibition (predictor II) Inhibitor 0.5076
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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

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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
- Acyl-CoA dehydrogenase specific for acyl chain lengths of 4 to 16 that catalyzes the initial step of fatty acid beta-oxidation. Utilizes the electron transfer flavoprotein (ETF) as an electron acce...
- Gene Name
- ACADM
- Uniprot ID
- P11310
- Uniprot Name
- Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
- Molecular Weight
- 46587.98 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. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52