Identification
- Generic Name
- (R)-3-hydroxydecanoyl-CoA
- DrugBank Accession Number
- DB03192
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (R)-3-hydroxydecanoyl-CoA (DB03192)
- Weight
- Average: 937.783
Monoisotopic: 937.245888185 - Chemical Formula
- C31H54N7O18P3S
- Synonyms
- (R)-3-hydroxydecanoyl-coenzyme A
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UPeroxisomal multifunctional enzyme type 2 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 (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- (R)-3-hydroxyacyl CoAs
- Alternative Parents
- 2,3,4-saturated fatty acyl CoAs / Medium-chain fatty acyl CoAs / Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Organic pyrophosphates show 20 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives show 46 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- (R)-3-hydroxyacyl-CoA, 3-hydroxydecanoyl-CoA (CHEBI:74405)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HIVSMYZAMUNFKZ-PDQACDDGSA-N
- InChI
- InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- CCCCCCC[C@@H](O)CC(=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
- 1pn4
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 3.25 mg/mL ALOGPS logP 0.31 ALOGPS logP -3.5 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 383.86 Å2 Chemaxon Rotatable Bond Count 28 Chemaxon Refractivity 210.56 m3·mol-1 Chemaxon Polarizability 89.67 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 + 0.8417 Blood Brain Barrier - 0.8345 Caco-2 permeable - 0.6872 P-glycoprotein substrate Substrate 0.8244 P-glycoprotein inhibitor I Non-inhibitor 0.6291 P-glycoprotein inhibitor II Non-inhibitor 0.9712 Renal organic cation transporter Non-inhibitor 0.9671 CYP450 2C9 substrate Non-substrate 0.7881 CYP450 2D6 substrate Non-substrate 0.799 CYP450 3A4 substrate Substrate 0.5802 CYP450 1A2 substrate Non-inhibitor 0.7998 CYP450 2C9 inhibitor Non-inhibitor 0.756 CYP450 2D6 inhibitor Non-inhibitor 0.8244 CYP450 2C19 inhibitor Non-inhibitor 0.734 CYP450 3A4 inhibitor Non-inhibitor 0.6679 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9108 Ames test Non AMES toxic 0.6223 Carcinogenicity Non-carcinogens 0.7947 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.7032 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9749 hERG inhibition (predictor II) Non-inhibitor 0.5476
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 261.8585 predictedDeepCCS 1.0 (2019) [M+H]+ 263.58218 predictedDeepCCS 1.0 (2019) [M+Na]+ 270.606 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fa...
- Gene Name
- HSD17B4
- Uniprot ID
- P51659
- Uniprot Name
- Peroxisomal multifunctional enzyme type 2
- Molecular Weight
- 79685.715 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