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Identification
Name2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Accession NumberDB07452
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 216.1994
Monoisotopic: 216.075958908
Chemical FormulaC9H8N6O
InChI KeyInChIKey=WFECBOHPSURSGU-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)
IUPAC Name
2,6-diamino-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
SMILES
NC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinazolines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Benzimidazole
  • Pyrimidone
  • Benzenoid
  • Pyrimidine
  • Primary aromatic amine
  • Aminoimidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
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+0.993
Blood Brain Barrier+0.9736
Caco-2 permeable-0.5466
P-glycoprotein substrateNon-substrate0.6713
P-glycoprotein inhibitor INon-inhibitor0.8789
P-glycoprotein inhibitor IINon-inhibitor0.9394
Renal organic cation transporterNon-inhibitor0.766
CYP450 2C9 substrateNon-substrate0.8449
CYP450 2D6 substrateNon-substrate0.7792
CYP450 3A4 substrateNon-substrate0.6377
CYP450 1A2 substrateNon-inhibitor0.5646
CYP450 2C9 inhibitorNon-inhibitor0.9427
CYP450 2D6 inhibitorNon-inhibitor0.8239
CYP450 2C19 inhibitorNon-inhibitor0.8403
CYP450 3A4 inhibitorNon-inhibitor0.8714
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8924
Ames testNon AMES toxic0.5214
CarcinogenicityNon-carcinogens0.9578
BiodegradationNot ready biodegradable0.991
Rat acute toxicity2.2752 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9595
hERG inhibition (predictor II)Non-inhibitor0.8746
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.613 mg/mLALOGPS
logP-0.07ALOGPS
logP-0.36ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.01ChemAxon
pKa (Strongest Basic)5.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area122.18 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.27 m3·mol-1ChemAxon
Polarizability21.19 Å3ChemAxon
Number of Rings3ChemAxon
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Pharmacological action
unknown
General Function:
Queuine trna-ribosyltransferase activity
Specific Function:
Exchanges the guanine residue with 7-aminomethyl-7-deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-aminomethyl group of 7-deazaguanine, resulting in the hypermodified nucleoside queuosine (Q) (7-(((4,5-cis-dihydroxy-2-cyclopenten-1-yl)amino)methyl)-7-deazaguanosine).
Gene Name:
tgt
Uniprot ID:
P28720
Molecular Weight:
42842.235 Da
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:10592235 ]
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Drug created on September 15, 2010 15:21 / Updated on August 17, 2016 12:24