6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
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Identification
- Generic Name
- 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
- DrugBank Accession Number
- DB08268
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 319.3605
Monoisotopic: 319.143310191 - Chemical Formula
- C18H17N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UQueuine tRNA-ribosyltransferase Not Available Zymomonas 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 / Toluenes / Pyrimidones / Aminopyrimidines and derivatives / Imidazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Primary amines show 4 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Diazanaphthalene / Heteroaromatic compound / Hydrocarbon derivative show 17 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
- SPVJRTJUEVXOMS-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
- IUPAC Name
- 6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
- SMILES
- CC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326929
- PubChem Substance
- 99444739
- ChemSpider
- 4484212
- ZINC
- ZINC000016051686
- PDBe Ligand
- NEZ
- PDB Entries
- 1y5w / 5i03 / 6ygy
Clinical Trials
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
Property Value Source Water Solubility 0.0173 mg/mL ALOGPS logP 2.1 ALOGPS logP 2.83 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 11.09 Chemaxon pKa (Strongest Basic) 4.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.16 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 94.48 m3·mol-1 Chemaxon Polarizability 34.6 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9791 Blood Brain Barrier + 0.9672 Caco-2 permeable - 0.6046 P-glycoprotein substrate Non-substrate 0.5184 P-glycoprotein inhibitor I Non-inhibitor 0.7894 P-glycoprotein inhibitor II Non-inhibitor 0.7632 Renal organic cation transporter Non-inhibitor 0.65 CYP450 2C9 substrate Non-substrate 0.7455 CYP450 2D6 substrate Non-substrate 0.759 CYP450 3A4 substrate Non-substrate 0.5837 CYP450 1A2 substrate Inhibitor 0.5198 CYP450 2C9 inhibitor Non-inhibitor 0.7697 CYP450 2D6 inhibitor Non-inhibitor 0.7244 CYP450 2C19 inhibitor Non-inhibitor 0.6946 CYP450 3A4 inhibitor Non-inhibitor 0.6717 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5208 Ames test Non AMES toxic 0.5145 Carcinogenicity Non-carcinogens 0.9646 Biodegradation Not ready biodegradable 0.9974 Rat acute toxicity 2.4207 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8648 hERG inhibition (predictor II) Non-inhibitor 0.771
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-f8d392db33d6f15154ed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0009000000-fa5582e03655f3520831 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1019000000-00bc48fee8dd55489f87 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-972b4e6f479659293d14 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-1593000000-9fb87e7daf78e4123559 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8490000000-2c554cbd4c036be8eb91 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.84642 predictedDeepCCS 1.0 (2019) [M+H]+ 182.2044 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.53435 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsQueuine 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
- 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 21:30 / Updated at June 12, 2020 16:52