Dephospho Coenzyme A

Identification

Generic Name
Dephospho Coenzyme A
DrugBank Accession Number
DB03170
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 687.554
Monoisotopic: 687.148877955
Chemical Formula
C21H35N7O13P2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphopantetheine adenylyltransferaseNot AvailableShigella flexneri
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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside diphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles
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Substituents
6-aminopurine / Alcohol / Alkyl phosphate / Alkylthiol / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole
show 41 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
adenosine 5'-phosphate (CHEBI:15468)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KDTSHFARGAKYJN-IBOSZNHHSA-N
InChI
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphinic acid
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS

References

General References
Not Available
KEGG Compound
C00882
PubChem Compound
444485
PubChem Substance
46504599
ChemSpider
392407
ChEBI
15468
ZINC
ZINC000008551261
PDBe Ligand
COD
PDB Entries
1b6t / 2grj / 3pxu / 3rba / 3uf6 / 5d4e / 5o08 / 5ts2 / 5zzc / 6a6d
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Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns

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 Solubility2.56 mg/mLALOGPS
logP-0.98ALOGPS
logP-5.4Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.86Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area300.03 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity151.87 m3·mol-1Chemaxon
Polarizability63.64 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8432
Blood Brain Barrier-0.8272
Caco-2 permeable-0.7194
P-glycoprotein substrateSubstrate0.733
P-glycoprotein inhibitor INon-inhibitor0.6486
P-glycoprotein inhibitor IINon-inhibitor0.9809
Renal organic cation transporterNon-inhibitor0.9598
CYP450 2C9 substrateNon-substrate0.8633
CYP450 2D6 substrateNon-substrate0.7851
CYP450 3A4 substrateSubstrate0.6004
CYP450 1A2 substrateNon-inhibitor0.8513
CYP450 2C9 inhibitorNon-inhibitor0.8424
CYP450 2D6 inhibitorNon-inhibitor0.8456
CYP450 2C19 inhibitorNon-inhibitor0.8193
CYP450 3A4 inhibitorNon-inhibitor0.8125
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9292
Ames testNon AMES toxic0.6853
CarcinogenicityNon-carcinogens0.8304
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5590 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9272
hERG inhibition (predictor II)Non-inhibitor0.5937
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-0000009000-e7bf6a4ce5541c909c52
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-0aee646aee33c6102128
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2190013000-5e3edac3d4e7294f377c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ldr-2100139000-e1d5529f772ac8eb9b87
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-67a2879b6f4857e031bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-015i-5905778000-c3295358d6605e5cd4a1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-248.2391865
predicted
DarkChem Lite v0.1.0
[M-H]-219.92693
predicted
DeepCCS 1.0 (2019)
[M+H]+246.3621865
predicted
DarkChem Lite v0.1.0
[M+H]+221.82234
predicted
DeepCCS 1.0 (2019)
[M+Na]+247.4551865
predicted
DarkChem Lite v0.1.0
[M+Na]+227.60028
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Pantetheine-phosphate adenylyltransferase activity
Specific Function
Reversibly transfers an adenylyl group from ATP to 4'-phosphopantetheine, yielding dephospho-CoA (dPCoA) and pyrophosphate.
Gene Name
coaD
Uniprot ID
P0A6I8
Uniprot Name
Phosphopantetheine adenylyltransferase
Molecular Weight
17836.51 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52