5-Mercaptoethanol-2-decenoyl-coenzyme A
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Identification
- Generic Name
- 5-Mercaptoethanol-2-decenoyl-coenzyme A
- DrugBank Accession Number
- DB03698
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 994.877
Monoisotopic: 994.225783907 - Chemical Formula
- C33H55N7O18P3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2,4-dienoyl-CoA reductase [NADPH] 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
- 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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside diphosphates
- Alternative Parents
- Purine ribonucleoside 3',5'-bisphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Fatty acyl thioesters / Monoalkyl phosphates show 22 more
- Substituents
- 6-aminopurine / Alcohol / Aldehyde / Alkanolamine / Alkyl phosphate / Alpha-hydroxy ketone / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound show 52 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IJSMUHMCIYOVMM-UAQBTBCQSA-O
- InChI
- InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1
- IUPAC Name
- 6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-({[hydroxy({hydroxy[(4R)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5S)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-7H-9lambda5-purin-9-ylium
- SMILES
- CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCN[C@H](O)C(=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)[N+]1=CNC2=C(N)N=CN=C12)SCC=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867291
- PubChem Substance
- 46508209
- ChemSpider
- 25058883
- ZINC
- ZINC000195849543
- PDBe Ligand
- MDE
- PDB Entries
- 1ps9
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 -7.3 Chemaxon pKa (Strongest Acidic) 0.71 Chemaxon pKa (Strongest Basic) 7.09 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 382.55 Å2 Chemaxon Rotatable Bond Count 31 Chemaxon Refractivity 228.41 m3·mol-1 Chemaxon Polarizability 92.33 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 - 0.5099 Blood Brain Barrier - 0.7895 Caco-2 permeable - 0.6623 P-glycoprotein substrate Substrate 0.8392 P-glycoprotein inhibitor I Non-inhibitor 0.7075 P-glycoprotein inhibitor II Non-inhibitor 0.9574 Renal organic cation transporter Non-inhibitor 0.9707 CYP450 2C9 substrate Non-substrate 0.7632 CYP450 2D6 substrate Non-substrate 0.803 CYP450 3A4 substrate Substrate 0.5826 CYP450 1A2 substrate Non-inhibitor 0.7849 CYP450 2C9 inhibitor Non-inhibitor 0.7627 CYP450 2D6 inhibitor Non-inhibitor 0.8339 CYP450 2C19 inhibitor Non-inhibitor 0.7246 CYP450 3A4 inhibitor Non-inhibitor 0.729 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9095 Ames test Non AMES toxic 0.6113 Carcinogenicity Non-carcinogens 0.8125 Biodegradation Not ready biodegradable 0.9858 Rat acute toxicity 2.6935 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9613 hERG inhibition (predictor II) Non-inhibitor 0.5941
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 272.64645 predictedDeepCCS 1.0 (2019) [M+H]+ 275.11487 predictedDeepCCS 1.0 (2019) [M+Na]+ 284.14404 predictedDeepCCS 1.0 (2019)
Targets
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1. Details2,4-dienoyl-CoA reductase [NADPH]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nadph dehydrogenase activity
- Specific Function
- Catalyzes the NADP-dependent reduction of 2,4-dienoyl-CoA to yield trans-2- enoyl-CoA.
- Gene Name
- fadH
- Uniprot ID
- P42593
- Uniprot Name
- 2,4-dienoyl-CoA reductase [NADPH]
- Molecular Weight
- 72677.545 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52