Desulfo-Coenzyme A

Identification

Name
Desulfo-Coenzyme A
Accession Number
DB01829  (EXPT01129)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
5863-40-1
Weight
Average: 735.4691
Monoisotopic: 735.143137675
Chemical Formula
C21H36N7O16P3
InChI Key
ILWZMFJBPIYQKW-IBOSZNHHSA-N
InChI
InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
IUPAC Name
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-(ethyl-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
SMILES
[H][C@](O)(C(O)=NCCC(O)=NCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChloramphenicol acetyltransferaseNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
165363
PubChem Substance
46504990
ChemSpider
144961
HET
DCA
PDB Entries
1e1c / 1req / 2oi7 / 2xat

Clinical Trials

Clinical Trials
Not Available

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 Solubility6.44 mg/mLALOGPS
logP-0.53ALOGPS
logP-6.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)5.14ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area353.54 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity156.06 m3·mol-1ChemAxon
Polarizability65.25 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.721
Blood Brain Barrier-0.8334
Caco-2 permeable-0.7089
P-glycoprotein substrateSubstrate0.812
P-glycoprotein inhibitor INon-inhibitor0.6009
P-glycoprotein inhibitor IINon-inhibitor0.9398
Renal organic cation transporterNon-inhibitor0.9669
CYP450 2C9 substrateNon-substrate0.851
CYP450 2D6 substrateNon-substrate0.8075
CYP450 3A4 substrateSubstrate0.6066
CYP450 1A2 substrateNon-inhibitor0.8229
CYP450 2C9 inhibitorNon-inhibitor0.8216
CYP450 2D6 inhibitorNon-inhibitor0.8134
CYP450 2C19 inhibitorNon-inhibitor0.788
CYP450 3A4 inhibitorNon-inhibitor0.8045
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9318
Ames testNon AMES toxic0.6671
CarcinogenicityNon-carcinogens0.8041
BiodegradationNot ready biodegradable0.9913
Rat acute toxicity2.6889 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9394
hERG inhibition (predictor II)Non-inhibitor0.5962
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Chloramphenicol o-acetyltransferase activity
Specific Function
This enzyme is an effector of chloramphenicol (Cm) resistance in bacteria. Acetylates Cm but not 1-acetoxy-Cm.
Gene Name
cat
Uniprot ID
P26841
Uniprot Name
Chloramphenicol acetyltransferase
Molecular Weight
23524.385 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:10