Identification

Generic Name
Propanoyl-CoA
DrugBank Accession Number
DB02912
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPropionyl-CoA carboxylase complex B subunitNot AvailableStreptomyces 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
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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
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
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 2 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility4.27 mg/mLALOGPS
logP-0.31ALOGPS
logP-5.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.89ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity176.83 m3·mol-1ChemAxon
Polarizability72.61 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9248
Blood Brain Barrier-0.8635
Caco-2 permeable-0.6622
P-glycoprotein substrateSubstrate0.7922
P-glycoprotein inhibitor INon-inhibitor0.7153
P-glycoprotein inhibitor IINon-inhibitor0.8853
Renal organic cation transporterNon-inhibitor0.9537
CYP450 2C9 substrateNon-substrate0.8151
CYP450 2D6 substrateNon-substrate0.8031
CYP450 3A4 substrateSubstrate0.5946
CYP450 1A2 substrateNon-inhibitor0.7725
CYP450 2C9 inhibitorNon-inhibitor0.7774
CYP450 2D6 inhibitorNon-inhibitor0.8399
CYP450 2C19 inhibitorNon-inhibitor0.7134
CYP450 3A4 inhibitorNon-inhibitor0.718
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9557
Ames testNon AMES toxic0.5908
CarcinogenicityNon-carcinogens0.7801
BiodegradationNot ready biodegradable0.9107
Rat acute toxicity2.7297 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9758
hERG inhibition (predictor II)Non-inhibitor0.5077
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1901000220-8d8b91979e9c40176540
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0912000000-7c91e2c2f2f0d7b4a3ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2901000000-4311d5cc2b23055e1e3e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a7i-9830230550-4bec7e3f4052a0f39eef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-4910100000-d7281a44fcd4120a6bcd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-6900100000-19dd2ec65951d55b39f7

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