Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Methacrylyl-Coenzyme A
- DrugBank Accession Number
- DB01675
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Methacrylyl-Coenzyme A (DB01675)
- Weight
- Average: 835.608
Monoisotopic: 835.141423115 - Chemical Formula
- C25H40N7O17P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UIsobutyryl-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 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 / Pentose phosphates / Ribonucleoside 3'-phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives show 18 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
- acyl-CoA (CHEBI:27754)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FZ43RKZ3NL
- CAS number
- 6008-91-9
- InChI Key
- NPALUEYCDZWBOV-NDZSKPAWSA-N
- InChI
- InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/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-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- CC(=C)C(=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
- 1rx0
Clinical Trials
- Clinical Trials
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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 4.11 mg/mL ALOGPS logP -0.38 ALOGPS logP -4.7 Chemaxon logS -2.3 ALOGPS 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 21 Chemaxon Refractivity 181.21 m3·mol-1 Chemaxon Polarizability 72.89 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 + 0.5204 Blood Brain Barrier - 0.7983 Caco-2 permeable - 0.6595 P-glycoprotein substrate Substrate 0.828 P-glycoprotein inhibitor I Non-inhibitor 0.5224 P-glycoprotein inhibitor II Non-inhibitor 0.9455 Renal organic cation transporter Non-inhibitor 0.958 CYP450 2C9 substrate Non-substrate 0.8316 CYP450 2D6 substrate Non-substrate 0.7999 CYP450 3A4 substrate Substrate 0.6159 CYP450 1A2 substrate Non-inhibitor 0.7777 CYP450 2C9 inhibitor Non-inhibitor 0.764 CYP450 2D6 inhibitor Non-inhibitor 0.8561 CYP450 2C19 inhibitor Non-inhibitor 0.7232 CYP450 3A4 inhibitor Non-inhibitor 0.7014 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8931 Ames test Non AMES toxic 0.6061 Carcinogenicity Non-carcinogens 0.8287 Biodegradation Not ready biodegradable 0.9904 Rat acute toxicity 2.6671 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9274 hERG inhibition (predictor II) Non-inhibitor 0.5974
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.42097 predictedDeepCCS 1.0 (2019) [M+H]+ 203.14201 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.64557 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Isobutyryl-CoA dehydrogenase which catalyzes the conversion of 2-methylpropanoyl-CoA to (2E)-2-methylpropenoyl-CoA in the valine catabolic pathway (PubMed:11013134, PubMed:12359132, PubMed:16857760). To a lesser extent, also able to catalyze the oxidation of (2S)-2-methylbutanoyl-CoA (PubMed:11013134, PubMed:12359132)
- Specific Function
- 2-methylpropanoyl-coa dehydrogenase activity
- Gene Name
- ACAD8
- Uniprot ID
- Q9UKU7
- Uniprot Name
- Isobutyryl-CoA dehydrogenase, mitochondrial
- Molecular Weight
- 45069.39 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51