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Identification
Name2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One
Accession NumberDB02391  (EXPT01667)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 268.2724
Monoisotopic: 268.128388408
Chemical FormulaC10H16N6O3
InChI KeyInChIKey=XYCDSKWPYZSIDU-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
IUPAC Name
2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one
SMILES
NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassImidazopyrimidines
SubclassPurines and Purine Derivatives
Direct parentHypoxanthines
Alternative parentsPyrimidones; Primary Aromatic Amines; N-substituted Imidazoles; Polyols; 1,2-Aminoalcohols; Primary Alcohols; Dialkylamines; Polyamines
Substituentspyrimidone; n-substituted imidazole; primary aromatic amine; pyrimidine; imidazole; azole; 1,2-aminoalcohol; polyol; secondary aliphatic amine; polyamine; secondary amine; primary alcohol; amine; primary amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one.
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 + 0.981
Blood Brain Barrier + 0.8172
Caco-2 permeable - 0.838
P-glycoprotein substrate Substrate 0.6887
P-glycoprotein inhibitor I Non-inhibitor 0.9702
P-glycoprotein inhibitor II Non-inhibitor 0.9838
Renal organic cation transporter Non-inhibitor 0.8068
CYP450 2C9 substrate Non-substrate 0.8443
CYP450 2D6 substrate Non-substrate 0.7731
CYP450 3A4 substrate Non-substrate 0.6616
CYP450 1A2 substrate Non-inhibitor 0.8947
CYP450 2C9 substrate Non-inhibitor 0.9162
CYP450 2D6 substrate Non-inhibitor 0.9407
CYP450 2C19 substrate Non-inhibitor 0.9254
CYP450 3A4 substrate Non-inhibitor 0.9317
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9718
Ames test Non AMES toxic 0.5981
Carcinogenicity Non-carcinogens 0.9035
Biodegradation Not ready biodegradable 0.9195
Rat acute toxicity 2.1819 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.85
hERG inhibition (predictor II) Non-inhibitor 0.8059
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.59e+00 g/lALOGPS
logP-1.8ALOGPS
logP-2.7ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)10.72ChemAxon
pKa (strongest basic)8.77ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count5ChemAxon
polar surface area137.79ChemAxon
rotatable bond count6ChemAxon
refractivity69.21ChemAxon
polarizability26.24ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound445732
PubChem Substance46505395
HETGU7
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Purine nucleoside phosphorylase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Purine nucleoside phosphorylase P00491 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
  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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18