Adenosine-5'-diphosphate-2',3'-vanadate

Identification

Generic Name
Adenosine-5'-diphosphate-2',3'-vanadate
DrugBank Accession Number
DB02661
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 508.1255
Monoisotopic: 507.947557604
Chemical Formula
C10H13N5O12P2V
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1Not AvailableHumans
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
Medicalerrors
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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 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 / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / Imidolactams / N-substituted imidazoles / Organic orthovanadates
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Substituents
6-aminopurine / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WUULDHXBMSNFAO-YVAIFPRKSA-N
InChI
InChI=1S/C10H13N5O10P2.2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/q-2;;;+2/t4-,6+,7-,10+;;;/m0.../s1
IUPAC Name
[({[(3aR,4S,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H]2O[V](=O)(=O)O[C@H]12

References

General References
Not Available
PubChem Compound
46936447
PubChem Substance
46506868
ChemSpider
58829626
PDBe Ligand
AV2

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 Solubility2.91 mg/mLALOGPS
logP-0.82ALOGPS
logP-5ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area244.74 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.4 m3·mol-1ChemAxon
Polarizability37.95 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.623
Blood Brain Barrier+0.9509
Caco-2 permeable-0.7125
P-glycoprotein substrateNon-substrate0.7298
P-glycoprotein inhibitor INon-inhibitor0.9079
P-glycoprotein inhibitor IINon-inhibitor0.9508
Renal organic cation transporterNon-inhibitor0.9504
CYP450 2C9 substrateNon-substrate0.8537
CYP450 2D6 substrateNon-substrate0.8342
CYP450 3A4 substrateNon-substrate0.5988
CYP450 1A2 substrateNon-inhibitor0.8693
CYP450 2C9 inhibitorNon-inhibitor0.8889
CYP450 2D6 inhibitorNon-inhibitor0.8782
CYP450 2C19 inhibitorNon-inhibitor0.883
CYP450 3A4 inhibitorNon-inhibitor0.8914
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9611
Ames testNon AMES toxic0.7915
CarcinogenicityNon-carcinogens0.8908
BiodegradationNot ready biodegradable0.9631
Rat acute toxicity2.5098 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9795
hERG inhibition (predictor II)Non-inhibitor0.8568
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sulfate adenylyltransferase (atp) activity
Specific Function
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield ...
Gene Name
PAPSS1
Uniprot ID
O43252
Uniprot Name
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1
Molecular Weight
70832.725 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:45