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Identification
NamePhosphomethylphosphonic Acid Guanosyl Ester
Accession NumberDB03486  (EXPT01632)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 441.2277
Monoisotopic: 441.045064813
Chemical FormulaC11H17N5O10P2
InChI KeyOCJWYBKRHNXUME-FCIPNVEPSA-N
InChI
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
IUPAC Name
[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine Ribonucleoside Monophosphates
Alternative parentsPentoses; Hypoxanthines; Pyrimidones; Primary Aromatic Amines; N-substituted Imidazoles; Phosphonic Acid Esters; Tetrahydrofurans; Oxolanes; Organic Phosphonic Acids; Secondary Alcohols; 1,2-Diols; Ethers; Polyamines
Substituentspentose monosaccharide; hypoxanthine; imidazopyrimidine; purine; pyrimidone; primary aromatic amine; phosphonic acid ester; pyrimidine; n-substituted imidazole; monosaccharide; tetrahydrofuran; phosphonic acid derivative; azole; imidazole; phosphonic acid; oxolane; secondary alcohol; 1,2-diol; ether; polyamine; amine; alcohol; organonitrogen compound; primary amine
Classification descriptionThis compound belongs to the purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.7378
Blood Brain Barrier + 0.8479
Caco-2 permeable - 0.7391
P-glycoprotein substrate Substrate 0.5364
P-glycoprotein inhibitor I Non-inhibitor 0.9
P-glycoprotein inhibitor II Non-inhibitor 0.9825
Renal organic cation transporter Non-inhibitor 0.9593
CYP450 2C9 substrate Non-substrate 0.8841
CYP450 2D6 substrate Non-substrate 0.8284
CYP450 3A4 substrate Non-substrate 0.5411
CYP450 1A2 substrate Non-inhibitor 0.8133
CYP450 2C9 substrate Non-inhibitor 0.8993
CYP450 2D6 substrate Non-inhibitor 0.8771
CYP450 2C19 substrate Non-inhibitor 0.8874
CYP450 3A4 substrate Non-inhibitor 0.8371
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9734
Ames test Non AMES toxic 0.8021
Carcinogenicity Non-carcinogens 0.8508
Biodegradation Not ready biodegradable 0.9679
Rat acute toxicity 2.5390 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9593
hERG inhibition (predictor II) Non-inhibitor 0.7577
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.86e+00 g/lALOGPS
logP-1.8ALOGPS
logP-4.1ChemAxon
logS-2ALOGPS
pKa (strongest acidic)0.88ChemAxon
pKa (strongest basic)1.5ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count12ChemAxon
hydrogen donor count7ChemAxon
polar surface area239.05ChemAxon
rotatable bond count6ChemAxon
refractivity88.72ChemAxon
polarizability36.2ChemAxon
number of rings3ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936696
PubChem Substance46505802
HETGP2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Soluble calcium-activated nucleotidase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Soluble calcium-activated nucleotidase 1 Q8WVQ1 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21