NAV

6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

Identification

Generic Name
6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
DrugBank Accession Number
DB07704
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 335.3599
Monoisotopic: 335.138224813
Chemical Formula
C18H17N5O2
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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Quinazolinamines / Benzimidazoles / Anisoles / Methoxybenzenes / Phenoxy compounds / Aminopyrimidines and derivatives / Pyrimidones / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds
show 6 more
Substituents
Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Diazanaphthalene
show 22 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
UKRVQKUVWNDGMN-UHFFFAOYSA-N
InChI
InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
IUPAC Name
6-amino-4-[2-(4-methoxyphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
SMILES
COC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

References

General References
Not Available
PubChem Compound
5326930
PubChem Substance
99444175
ChemSpider
4484213
BindingDB
50271082
ChEMBL
CHEMBL487739
ZINC
ZINC000016051688
PDBe Ligand
E89
PDB Entries
1y5x / 5i06

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 Solubility0.0289 mg/mLALOGPS
logP1.95ALOGPS
logP2.16Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.09Chemaxon
pKa (Strongest Basic)3.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area105.39 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity95.9 m3·mol-1Chemaxon
Polarizability35.54 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9898
Blood Brain Barrier+0.9645
Caco-2 permeable-0.6015
P-glycoprotein substrateNon-substrate0.5163
P-glycoprotein inhibitor INon-inhibitor0.7037
P-glycoprotein inhibitor IINon-inhibitor0.5204
Renal organic cation transporterNon-inhibitor0.6086
CYP450 2C9 substrateNon-substrate0.781
CYP450 2D6 substrateNon-substrate0.7366
CYP450 3A4 substrateSubstrate0.5103
CYP450 1A2 substrateInhibitor0.7569
CYP450 2C9 inhibitorNon-inhibitor0.6451
CYP450 2D6 inhibitorNon-inhibitor0.63
CYP450 2C19 inhibitorInhibitor0.5294
CYP450 3A4 inhibitorInhibitor0.5595
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6381
Ames testAMES toxic0.508
CarcinogenicityNon-carcinogens0.9658
BiodegradationNot ready biodegradable0.9893
Rat acute toxicity2.4116 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8601
hERG inhibition (predictor II)Non-inhibitor0.6798
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-4ab5069d4822987aa606
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-0009000000-8c8cc980928ba854cf18
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-1f7c0d891b9b374f0cb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1049000000-93837590eacbc919d02a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gx0-0492000000-09fe37333be77748c84b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ikc-2191000000-5d0e57530d9e0bf39ce0
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]-185.06915
predicted
DeepCCS 1.0 (2019)
[M+H]+187.42715
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.42058
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 21:25 / Updated at June 12, 2020 16:52