Dephospho Coenzyme A
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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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphopantetheine adenylyltransferase Not Available Shigella 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 show 14 more
- 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
- External Links
- PDB Entries
- 1b6t / 2grj / 3pxu / 3rba / 3uf6 / 5d4e / 5o08 / 5ts2 / 5zzc / 6a6d … show 8 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 2.56 mg/mL ALOGPS logP -0.98 ALOGPS logP -5.4 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 300.03 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 151.87 m3·mol-1 Chemaxon Polarizability 63.64 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 + 0.8432 Blood Brain Barrier - 0.8272 Caco-2 permeable - 0.7194 P-glycoprotein substrate Substrate 0.733 P-glycoprotein inhibitor I Non-inhibitor 0.6486 P-glycoprotein inhibitor II Non-inhibitor 0.9809 Renal organic cation transporter Non-inhibitor 0.9598 CYP450 2C9 substrate Non-substrate 0.8633 CYP450 2D6 substrate Non-substrate 0.7851 CYP450 3A4 substrate Substrate 0.6004 CYP450 1A2 substrate Non-inhibitor 0.8513 CYP450 2C9 inhibitor Non-inhibitor 0.8424 CYP450 2D6 inhibitor Non-inhibitor 0.8456 CYP450 2C19 inhibitor Non-inhibitor 0.8193 CYP450 3A4 inhibitor Non-inhibitor 0.8125 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9292 Ames test Non AMES toxic 0.6853 Carcinogenicity Non-carcinogens 0.8304 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5590 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9272 hERG inhibition (predictor II) Non-inhibitor 0.5937
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.2391865 predictedDarkChem Lite v0.1.0 [M-H]- 219.92693 predictedDeepCCS 1.0 (2019) [M+H]+ 246.3621865 predictedDarkChem Lite v0.1.0 [M+H]+ 221.82234 predictedDeepCCS 1.0 (2019) [M+Na]+ 247.4551865 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.60028 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhosphopantetheine adenylyltransferase
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Reversibly transfers an adenylyl group from ATP to 4'-phosphopantetheine, yielding dephospho-CoA (dPCoA) and pyrophosphate.
- Specific Function
- ATP binding
- Gene Name
- coaD
- Uniprot ID
- P0A6I8
- Uniprot Name
- Phosphopantetheine adenylyltransferase
- Molecular Weight
- 17836.51 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52