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Identification
Name9-Deazainosine
Accession NumberDB02796  (EXPT00357)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number89458-19-5
WeightAverage: 266.2301
Monoisotopic: 266.077695509
Chemical FormulaC11H12N3O5
InChI KeyGPJICFPVOAERJL-RAWIJENESA-N
InChI
InChI=1S/C11H12N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1
IUPAC Name
7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[3,2-d]pyrimidin-4-one
SMILES
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1cnc2c1N=CNC2=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentC-glycosyl Compounds
Alternative parentsPentoses; Pyrrolopyrimidines; Pyrimidones; Substituted Pyrroles; Tetrahydrofurans; Oxolanes; Secondary Alcohols; 1,2-Diols; Polyamines; Dialkyl Ethers; Primary Alcohols
Substituentspentose monosaccharide; pyrrolopyrimidine; pyrimidone; pyrimidine; substituted pyrrole; monosaccharide; oxolane; tetrahydrofuran; pyrrole; secondary alcohol; 1,2-diol; polyamine; primary alcohol; ether; dialkyl ether; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
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 + 0.9711
Blood Brain Barrier + 0.5356
Caco-2 permeable - 0.8608
P-glycoprotein substrate Non-substrate 0.5861
P-glycoprotein inhibitor I Non-inhibitor 0.9793
P-glycoprotein inhibitor II Non-inhibitor 0.9845
Renal organic cation transporter Non-inhibitor 0.9347
CYP450 2C9 substrate Non-substrate 0.8345
CYP450 2D6 substrate Non-substrate 0.8074
CYP450 3A4 substrate Non-substrate 0.5852
CYP450 1A2 substrate Non-inhibitor 0.5863
CYP450 2C9 substrate Non-inhibitor 0.9282
CYP450 2D6 substrate Non-inhibitor 0.9541
CYP450 2C19 substrate Non-inhibitor 0.9085
CYP450 3A4 substrate Non-inhibitor 0.9316
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9086
Ames test Non AMES toxic 0.6493
Carcinogenicity Non-carcinogens 0.945
Biodegradation Not ready biodegradable 0.7959
Rat acute toxicity 2.1142 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9902
hERG inhibition (predictor II) Non-inhibitor 0.9271
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.10e+00 g/lALOGPS
logP-1.5ALOGPS
logP-2.8ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)7.95ChemAxon
pKa (strongest basic)-1.5ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count4ChemAxon
polar surface area128.56ChemAxon
rotatable bond count2ChemAxon
refractivity59.83ChemAxon
polarizability24.78ChemAxon
number of rings3ChemAxon
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 Compound46936494
PubChem Substance46507972
HET9DI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19