(R)-carnitinyl-CoA betaine
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Identification
- Generic Name
- (R)-carnitinyl-CoA betaine
- DrugBank Accession Number
- DB02516
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 910.718
Monoisotopic: 910.20983703 - Chemical Formula
- C28H49N8O18P3S
- Synonyms
- (R)-carnitinyl-CoA βine
- L-carnitinyl-CoA betaine
- R-carnitinyl-CoA inner salt
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCrotonobetainyl-CoA:carnitine CoA-transferase 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
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- 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 (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-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
- (S)-3-hydroxyacyl CoAs
- Alternative Parents
- Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives show 23 more
- Substituents
- 1,2-aminoalcohol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 52 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 3-hydroxy fatty acyl-CoA, ammonium betaine (CHEBI:41482)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BBRISSLDTUHWKG-PVMHLSDZSA-N
- InChI
- InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1
- IUPAC Name
- [(2R)-4-[(2-{3-[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium
- SMILES
- CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1xvv
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 3.51 mg/mL ALOGPS logP -1.5 ALOGPS logP -9.6 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 386.69 Å2 Chemaxon Rotatable Bond Count 24 Chemaxon Refractivity 211.09 m3·mol-1 Chemaxon Polarizability 82.69 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 - 0.9915 Blood Brain Barrier - 0.8711 Caco-2 permeable - 0.661 P-glycoprotein substrate Substrate 0.8048 P-glycoprotein inhibitor I Non-inhibitor 0.8378 P-glycoprotein inhibitor II Non-inhibitor 0.9771 Renal organic cation transporter Non-inhibitor 0.9601 CYP450 2C9 substrate Non-substrate 0.7844 CYP450 2D6 substrate Non-substrate 0.7908 CYP450 3A4 substrate Substrate 0.6384 CYP450 1A2 substrate Non-inhibitor 0.7835 CYP450 2C9 inhibitor Non-inhibitor 0.7668 CYP450 2D6 inhibitor Non-inhibitor 0.8489 CYP450 2C19 inhibitor Non-inhibitor 0.7491 CYP450 3A4 inhibitor Non-inhibitor 0.7639 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9601 Ames test Non AMES toxic 0.5979 Carcinogenicity Non-carcinogens 0.8263 Biodegradation Not ready biodegradable 0.8044 Rat acute toxicity 2.5839 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9185 hERG inhibition (predictor II) Inhibitor 0.5817
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 233.71608 predictedDeepCCS 1.0 (2019) [M+H]+ 235.3693 predictedDeepCCS 1.0 (2019) [M+Na]+ 241.52612 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Coa-transferase activity
- Specific Function
- Catalyzes the reversible transfer of the CoA moiety from gamma-butyrobetainyl-CoA to L-carnitine to generate L-carnitinyl-CoA and gamma-butyrobetaine. Is also able to catalyze the reversible transf...
- Gene Name
- caiB
- Uniprot ID
- P31572
- Uniprot Name
- L-carnitine CoA-transferase
- Molecular Weight
- 45126.41 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18