Dephospho Coenzyme A

Identification

总的来说ic Name

Dephospho Coenzyme A

DrugBank Accession Number

DB03170

Background

Not Available

Type

Small Molecule

Groups

Experimental

Structure

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MOL SDF PDB SMILES InChI

Similar Structures

Structure for Dephospho Coenzyme A (DB03170)

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Weight

Average: 687.554
Monoisotopic: 687.148877955

Chemical Formula

C₂₁H₃₅N₇O₁₃P₂S

Synonyms

Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings

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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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">

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Interactions

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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.

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Food Interactions

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Categories

Drug Categories

Not Available

Chemical TaxonomyProvided byClassyfire

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 /N-acyl amines/Imidolactams/Tetrahydrofurans/Heteroaromatic compounds/Secondary carboxylic acid amides/二级醇/Alkylthiols/Azacyclic compounds/Oxacyclic compounds/Organic oxides/Hydrocarbon derivatives/碳水化合物onyl compounds/Primary amines/Organopnictogen compounds

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Substituents

6-aminopurine/Alcohol/Alkyl phosphate/Alkylthiol/Amine/Amino acid or derivatives/Aminopyrimidine/Aromatic heteropolycyclic compound/Azacycle/Azole /Beta amino acid or derivatives/碳水化合物onyl group/碳水化合物oxamide group/碳水化合物oxylic acid derivative/Fatty acyl/Fatty amide/Glycosyl compound/Heteroaromatic compound/Hydrocarbon derivative/Imidazole/Imidazopyrimidine/Imidolactam/Monoalkyl phosphate/Monosaccharide/Monosaccharide phosphate/N-acyl-amine/N-glycosyl compound/N-substituted imidazole/Organic nitrogen compound/Organic oxide/有机氧化合物/Organic phosphoric acid derivative/Organic pyrophosphate/Organoheterocyclic compound/Organonitrogen compound/Organooxygen compound/Organopnictogen compound/Organosulfur compound/Oxacycle/Pentose monosaccharide/Pentose phosphate/Pentose-5-phosphate/Phosphoric acid ester/Primary amine/Purine/Purine ribonucleoside diphosphate/Purine ribonucleoside monophosphate/Pyrimidine/Secondary alcohol/Secondary carboxylic acid amide/Tetrahydrofuran

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

总的来说al References

Not Available

External Links

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

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Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Not Available

Prices

Not Available

专利

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最强(基本)	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

ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-2930102000-19d2796dee5d14788e39
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3930000000-d4541feacee9a6c7a4e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-4900000000-1307cbce80b215d981b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0040-2910618000-58e100b1447a771ecd7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1910200000-ba57f132dee9798389fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a7i-3900000000-d382c7ac6874be7ea151

Targets

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Details 1.Phosphopantetheine adenylyltransferase

Kind

Protein

Organism

Shigella flexneri

Pharmacological action

Unknown

总的来说al 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

分子量

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]

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