Identification
- Generic Name
- 4-hydroxyphenacyl coenzyme A
- DrugBank Accession Number
- DB03613
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 4-hydroxyphenacyl coenzyme A (DB03613)
- Weight
-
Average: 901.666
Monoisotopic: 901.151987801 - Chemical Formula
- C29H42N7O18P3S
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
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with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism U4-hydroxybenzoyl-CoA thioesterase Not Available Arthrobacter sp. U4-hydroxybenzoyl-CoA thioesterase Not Available Pseudomonas sp. (strain CBS-3) - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as s-alkyl-coas. These are alkyl sulfides consisting of coenzyme A that carries an S-alkyl substituent.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- S-alkyl-CoAs
- Sub Class
- Not Available
- Direct Parent
- S-alkyl-CoAs
- Alternative Parents
- Coenzyme A and derivatives/Purine ribonucleoside diphosphates/Pentose phosphates/Ribonucleoside 3'-phosphates/Alkyl-phenylketones/Beta amino acids and derivatives/Glycosylamines/Organic pyrophosphates/Monosaccharide phosphates/6-aminopurines show 20 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid/6-aminopurine/Alcohol/Alkyl phosphate/Alkyl-phenylketone/Amine/Amino acid or derivatives/Aminopyrimidine/Aromatic heteropolycyclic compound/芳基烷基刃one show 56 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
- ZQLMPRRTUJBILA-VXAHOBLNSA-N
- InChI
-
InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/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-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-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])CCSCC(=O)C4=CC=C(O)C=C4)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
再保险ferences
- 一般References
- Not Available
- External Links
-
- PubChem Compound
- 446968
- PubChem Substance
- 46506287
- ChemSpider
- 394187
- ZINC
- ZINC000195757457
- PDBe Ligand
- 4CO
- PDB Entries
- 1lo7/1q4t/3r32/3r35/3r37/3r3b/3r3c/3r3d/3r3f/3tea
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 3.26 mg/mL ALOGPS logP -0.06 ALOGPS logP -4.9 Chemaxon logS -2.4 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 383.862 Chemaxon Rotatable Bond Count 22 Chemaxon 再保险fractivity 199.42 m3·mol-1 Chemaxon Polarizability 81.07 Å3 Chemaxon Number of Rings 4 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 + 0.8738 Blood Brain Barrier - 0.8453 Caco-2 permeable - 0.7061 P-glycoprotein substrate Substrate 0.8586 P-glycoprotein inhibitor I Non-inhibitor 0.6332 P-glycoprotein inhibitor II Non-inhibitor 0.9858 再保险nal organic cation transporter Non-inhibitor 0.937 CYP450 2C9 substrate Non-substrate 0.7937 CYP450 2D6 substrate Non-substrate 0.7776 CYP450 3A4 substrate Substrate 0.6479 CYP450 1A2 substrate Non-inhibitor 0.8251 CYP450 2C9 inhibitor Non-inhibitor 0.8131 CYP450 2D6 inhibitor Non-inhibitor 0.8095 CYP450 2C19 inhibitor Non-inhibitor 0.8189 CYP450 3A4 inhibitor Non-inhibitor 0.6077 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8824 Ames test Non AMES toxic 0.6723 Carcinogenicity Non-carcinogens 0.7948 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5810 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.874 hERG inhibition (predictor II) Inhibitor 0.6128
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
- Arthrobacter sp.
- Pharmacological action
-
Unknown
- General Function
- 4-hydroxybenzoyl-coa thioesterase activity
- Specific Function
- Not Available
- Gene Name
- fcbC
- Uniprot ID
- Q04416
- Uniprot Name
- 4-hydroxybenzoyl-CoA thioesterase
- 分子量
- 16394.32 Da
- Kind
- Protein
- Organism
- Pseudomonas sp. (strain CBS-3)
- Pharmacological action
-
Unknown
- General Function
- 4-hydroxybenzoyl-coa thioesterase activity
- Specific Function
- Hydrolyzes 4-hydroxybenzoate-CoA, and to a lesser extent benzoyl-CoA and 4-chlorobenzoate-CoA. Not active against aliphatic acyl-CoA thioesters, including palmitoyl-CoA, hexanoyl-CoA and acetyl-CoA.
- Gene Name
- Not Available
- Uniprot ID
- P56653
- Uniprot Name
- 4-hydroxybenzoyl-CoA thioesterase
- 分子量
- 16105.3 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52