2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Identification

Name
2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Accession Number
DB07452
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 216.1994
Monoisotopic: 216.075958908
Chemical Formula
C9H8N6O
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UQueuine tRNA-ribosyltransferaseNot AvailableZymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24741806
PubChem Substance
99443923
ChemSpider
25056718
HET
BGU
PDB Entries
2z7k

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.613 mg/mLALOGPS
logP-0.07ALOGPS
logP-0.36ChemAxon
logS-2.6ALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Benzimidazoles / Pyrimidones / Aminopyrimidines and derivatives / Benzenoids / Aminoimidazoles / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 3 more
Substituents
Quinazolinamine / Benzimidazole / Aminopyrimidine / Pyrimidone / Pyrimidine / Aminoimidazole / Benzenoid / Azole / Imidazole / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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-am...
Gene Name
tgt
Uniprot ID
P28720
Uniprot Name
Queuine tRNA-ribosyltransferase
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]

Drug created on September 15, 2010 15:21 / Updated on December 01, 2017 15:51