Adenosine-5'-ditungstate

Identification

Name
Adenosine-5'-ditungstate
Accession Number
DB02183  (EXPT00440)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 732.94
Monoisotopic: 732.983754
Chemical Formula
C10H15N5O10W2
InChI Key
OIACDJFRUAAXOT-UHFFFAOYSA-K
InChI
InChI=1S/C10H12N5O4.3H2O.3O.2W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);3*1H2;;;;;/q-1;;;;;;;2*+2/p-3
IUPAC Name
5-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-2,4-dioxa-1,3-ditungstapentane-1,1,3-triol
SMILES
NC1=C2N=CN(C3OC(CO[W](O)(=O)O[W](O)(O)=O)C(O)C3O)C2=NC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHistidine triad nucleotide-binding protein 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Substance
46504581
ChemSpider
21240458
PDBe Ligand
ADW
PDB Entries
1kpe

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 Solubility10.4 mg/mLALOGPS
logP-1.2ALOGPS
logP-5.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area232.6 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.91 m3·mol-1ChemAxon
Polarizability36.22 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7709
Blood Brain Barrier+0.8931
Caco-2 permeable-0.7426
P-glycoprotein substrateNon-substrate0.6608
P-glycoprotein inhibitor INon-inhibitor0.9022
P-glycoprotein inhibitor IINon-inhibitor0.9763
Renal organic cation transporterNon-inhibitor0.9545
CYP450 2C9 substrateNon-substrate0.8545
CYP450 2D6 substrateNon-substrate0.8329
CYP450 3A4 substrateNon-substrate0.5654
CYP450 1A2 substrateNon-inhibitor0.8822
CYP450 2C9 inhibitorNon-inhibitor0.9265
CYP450 2D6 inhibitorNon-inhibitor0.9037
CYP450 2C19 inhibitorNon-inhibitor0.918
CYP450 3A4 inhibitorNon-inhibitor0.9364
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9724
Ames testNon AMES toxic0.8294
CarcinogenicityNon-carcinogens0.9042
BiodegradationNot ready biodegradable0.9829
Rat acute toxicity2.4443 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9758
hERG inhibition (predictor II)Non-inhibitor0.8101
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein kinase c binding
Specific Function
Hydrolyzes purine nucleotide phosphoramidates with a single phosphate group, including adenosine 5'monophosphoramidate (AMP-NH2), adenosine 5'monophosphomorpholidate (AMP-morpholidate) and guanosin...
Gene Name
HINT1
Uniprot ID
P49773
Uniprot Name
Histidine triad nucleotide-binding protein 1
Molecular Weight
13801.815 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 June 12, 2020 10:52

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