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Identification
Name9-Deazaadenine
Accession NumberDB03506  (EXPT00355)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 133.1307
Monoisotopic: 133.05142118
Chemical FormulaC6H5N4
InChI KeyRSTZHXCJJATBAC-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3H,(H2,7,10)
IUPAC Name
pyrrolo[3,2-d]pyrimidin-4-amine
SMILES
Nc1ncnc2ccnc12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassNot Available
Direct ParentPyrrolopyrimidines
Alternative Parents
Substituents
  • Pyrrolopyrimidine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Primary aromatic amine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9733
Blood Brain Barrier+0.9395
Caco-2 permeable-0.5225
P-glycoprotein substrateNon-substrate0.6835
P-glycoprotein inhibitor INon-inhibitor0.98
P-glycoprotein inhibitor IINon-inhibitor0.9805
Renal organic cation transporterNon-inhibitor0.8573
CYP450 2C9 substrateNon-substrate0.9144
CYP450 2D6 substrateNon-substrate0.8966
CYP450 3A4 substrateNon-substrate0.7957
CYP450 1A2 substrateNon-inhibitor0.6459
CYP450 2C9 substrateNon-inhibitor0.9567
CYP450 2D6 substrateNon-inhibitor0.988
CYP450 2C19 substrateNon-inhibitor0.9441
CYP450 3A4 substrateNon-inhibitor0.9246
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9024
Ames testAMES toxic0.6746
CarcinogenicityNon-carcinogens0.9197
BiodegradationNot ready biodegradable0.9857
Rat acute toxicity2.4381 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9646
hERG inhibition (predictor II)Non-inhibitor0.906
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.29 mg/mLALOGPS
logP0.03ALOGPS
logP0.03ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.45ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.69 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.94 m3·mol-1ChemAxon
Polarizability12.6 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Adenine phosphoribosyltransferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Adenine phosphoribosyltransferase P07741 Details

References:

  1. 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 17:21