NAV

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

Identification

Generic Name
6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
DrugBank Accession Number
DB08511
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.2114
Monoisotopic: 215.080709935
Chemical Formula
C10H9N5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Imidazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Primary amines / Organopnictogen compounds
show 3 more
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PLJNUNPYZVVIRA-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
IUPAC Name
6-amino-2-methyl-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
SMILES
CC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

References

General References
Not Available
PubChem Compound
24741805
PubChem Substance
99444982
ChemSpider
25058132
ChEMBL
CHEMBL1235810
PDBe Ligand
S60
PDB Entries
3c2y

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.227 mg/mLALOGPS
logP0.28ALOGPS
logP-0.094Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)11.06Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area96.16 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity59.54 m3·mol-1Chemaxon
Polarizability21.94 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9753
Caco-2 permeable-0.5366
P-glycoprotein substrateNon-substrate0.5944
P-glycoprotein inhibitor INon-inhibitor0.8626
P-glycoprotein inhibitor IINon-inhibitor0.9528
Renal organic cation transporterNon-inhibitor0.8048
CYP450 2C9 substrateNon-substrate0.7948
CYP450 2D6 substrateNon-substrate0.7851
CYP450 3A4 substrateNon-substrate0.6046
CYP450 1A2 substrateInhibitor0.5149
CYP450 2C9 inhibitorNon-inhibitor0.9339
CYP450 2D6 inhibitorNon-inhibitor0.8725
CYP450 2C19 inhibitorNon-inhibitor0.7857
CYP450 3A4 inhibitorNon-inhibitor0.8463
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9123
Ames testAMES toxic0.5344
CarcinogenicityNon-carcinogens0.9536
BiodegradationNot ready biodegradable0.9931
Rat acute toxicity2.3756 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.96
hERG inhibition (predictor II)Non-inhibitor0.8818
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-MSsplash10-00dr-0910000000-692cb263c6ad623e40f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-ff2b51c64814101fe6bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0390000000-7e66fe92e96a5ccaf9ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0590000000-645d2aef0107ead13987
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-8482eb2aa7877c4be9a1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03mv-0920000000-7cefa708d601b0da23d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003s-0900000000-d22723b8580295a65a69
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-144.50056
predicted
DeepCCS 1.0 (2019)
[M+H]+146.89613
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.90103
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Queuine tRNA-ribosyltransferase
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. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52