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Identification
Name4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol
Accession NumberDB03551  (EXPT01206)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 266.2963
Monoisotopic: 266.137890462
Chemical FormulaC12H18N4O3
InChI KeyInChIKey=WFVGWLHAOKEIOJ-VPOLOUISSA-N
InChI
InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10+,11-/m1/s1
IUPAC Name
(4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one
SMILES
OC[C@H]1CN(CC2=CN[C@@H]3[C@H]2N=CNC3=O)C[C@@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrrolopyrimidines
SubclassNot Available
Direct parentPyrrolopyrimidines
Alternative parentsHydropyrimidines; Pyrroles; Pyrrolidines; Pyrrolines; Tertiary Amines; Secondary Alcohols; Secondary Carboxylic Acid Amides; Polyamines; Primary Alcohols; Enamines; Carboxylic Acids; Carboxamidines
Substituentshydropyrimidine; pyrrole; pyrroline; pyrrolidine; tertiary amine; carboxamide group; secondary carboxylic acid amide; secondary alcohol; amidine; enamine; carboxylic acid amidine; primary alcohol; polyamine; carboxylic acid derivative; carboxylic acid; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine.
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 + 0.9345
Blood Brain Barrier - 0.6745
Caco-2 permeable - 0.6911
P-glycoprotein substrate Substrate 0.8241
P-glycoprotein inhibitor I Non-inhibitor 0.734
P-glycoprotein inhibitor II Non-inhibitor 0.9153
Renal organic cation transporter Non-inhibitor 0.7605
CYP450 2C9 substrate Non-substrate 0.8327
CYP450 2D6 substrate Non-substrate 0.7946
CYP450 3A4 substrate Non-substrate 0.5282
CYP450 1A2 substrate Non-inhibitor 0.7432
CYP450 2C9 substrate Non-inhibitor 0.9079
CYP450 2D6 substrate Non-inhibitor 0.9143
CYP450 2C19 substrate Non-inhibitor 0.8516
CYP450 3A4 substrate Non-inhibitor 0.9945
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9692
Ames test Non AMES toxic 0.646
Carcinogenicity Non-carcinogens 0.9014
Biodegradation Not ready biodegradable 0.8977
Rat acute toxicity 2.5735 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8278
hERG inhibition (predictor II) Non-inhibitor 0.755
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.78e+00 g/lALOGPS
logP-2.4ALOGPS
logP-2.9ChemAxon
logS-1.8ALOGPS
pKa (strongest acidic)13.06ChemAxon
pKa (strongest basic)8.24ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area97.19ChemAxon
rotatable bond count3ChemAxon
refractivity67.58ChemAxon
polarizability26.59ChemAxon
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 Compound46936714
PubChem Substance46506720
HETDIH
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

2. Purine nucleoside phosphorylase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Purine nucleoside phosphorylase P0A538 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

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