Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Propanoyl-CoA
- DrugBank Accession Number
- DB02912
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Propanoyl-CoA (DB02912)
- Weight
- Average: 823.597
Monoisotopic: 823.141423115 - Chemical Formula
- C24H40N7O17P3S
- Synonyms
- propanoyl-coenzyme A
- Propionyl coenzyme A
- Propionyl-CoA
- Propionyl-coenzyme A
- S-propanoyl-CoA
- S-propanoyl-coenzyme A
- S-Propionyl-coenzym-A
- S-Propionylcoenzyme A
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPropionyl-CoA carboxylase complex B subunit Not Available Streptomyces coelicolor - 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 / Ribonucleoside 3'-phosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates show 18 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group show 45 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- acyl-CoA (CHEBI:15539)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H7HQA57V5H
- CAS number
- 317-66-8
- InChI Key
- QAQREVBBADEHPA-IEXPHMLFSA-N
- InChI
- InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,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-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- CCC(=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
- KEGG Compound
- C00100
- PubChem Compound
- 92753
- PubChem Substance
- 46506742
- ChemSpider
- 83731
- ChEBI
- 15539
- ZINC
- ZINC000008551120
- PDBe Ligand
- 1VU
- Wikipedia
- Propionyl-CoA
- PDB Entries
- 1xny / 4l80 / 4l9y / 4mzq / 5h84 / 5jfm / 5jfn / 5lkx / 5vxo / 5wci … show 3 more
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 4.27 mg/mL ALOGPS logP -0.31 ALOGPS logP -5.4 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 176.83 m3·mol-1 Chemaxon Polarizability 72.61 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 - 0.9248 Blood Brain Barrier - 0.8635 Caco-2 permeable - 0.6622 P-glycoprotein substrate Substrate 0.7922 P-glycoprotein inhibitor I Non-inhibitor 0.7153 P-glycoprotein inhibitor II Non-inhibitor 0.8853 Renal organic cation transporter Non-inhibitor 0.9537 CYP450 2C9 substrate Non-substrate 0.8151 CYP450 2D6 substrate Non-substrate 0.8031 CYP450 3A4 substrate Substrate 0.5946 CYP450 1A2 substrate Non-inhibitor 0.7725 CYP450 2C9 inhibitor Non-inhibitor 0.7774 CYP450 2D6 inhibitor Non-inhibitor 0.8399 CYP450 2C19 inhibitor Non-inhibitor 0.7134 CYP450 3A4 inhibitor Non-inhibitor 0.718 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9557 Ames test Non AMES toxic 0.5908 Carcinogenicity Non-carcinogens 0.7801 Biodegradation Not ready biodegradable 0.9107 Rat acute toxicity 2.7297 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9758 hERG inhibition (predictor II) Non-inhibitor 0.5077
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 292.3076064 predictedDarkChem Lite v0.1.0 [M-H]- 174.92638 predictedDeepCCS 1.0 (2019) [M-H]- 292.3076064 predictedDarkChem Lite v0.1.0 [M-H]- 174.92638 predictedDeepCCS 1.0 (2019) [M+H]+ 293.2822064 predictedDarkChem Lite v0.1.0 [M+H]+ 176.75938 predictedDeepCCS 1.0 (2019) [M+H]+ 293.2822064 predictedDarkChem Lite v0.1.0 [M+H]+ 176.75938 predictedDeepCCS 1.0 (2019) [M+Na]+ 292.7423064 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.05183 predictedDeepCCS 1.0 (2019) [M+Na]+ 292.7423064 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.05183 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Streptomyces coelicolor
- Pharmacological action
- Unknown
- General Function
- Acetyl-coa carboxylase activity
- Specific Function
- Not Available
- Gene Name
- pccB
- Uniprot ID
- Q9X4K7
- Uniprot Name
- Propionyl-CoA carboxylase complex B subunit
- Molecular Weight
- 57158.935 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52