6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
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Identification
- Generic Name
- 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
- DrugBank Accession Number
- DB07012
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 201.1848
Monoisotopic: 201.065059871 - Chemical Formula
- C9H7N5O
- 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 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 / Vinylogous amides / Imidazoles / Heteroaromatic compounds / 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
- VQSMWFVKBKMHTO-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
- IUPAC Name
- 6-amino-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one
- SMILES
- NC1=NC2=CC3=C(C=C2C(=O)N1)N=CN3
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11287125
- PubChem Substance
- 99443483
- ChemSpider
- 9462112
- ZINC
- ZINC000016051807
- PDBe Ligand
- 344
- PDB Entries
- 2bbf
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 0.42 mg/mL ALOGPS logP 0 ALOGPS logP -0.22 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 11.06 Chemaxon pKa (Strongest Basic) 5.03 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 0 Chemaxon Refractivity 55.1 m3·mol-1 Chemaxon Polarizability 19.36 Å3 Chemaxon Number of Rings 3 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 + 0.993 Blood Brain Barrier + 0.9736 Caco-2 permeable - 0.5466 P-glycoprotein substrate Non-substrate 0.6713 P-glycoprotein inhibitor I Non-inhibitor 0.8789 P-glycoprotein inhibitor II Non-inhibitor 0.9394 Renal organic cation transporter Non-inhibitor 0.766 CYP450 2C9 substrate Non-substrate 0.8449 CYP450 2D6 substrate Non-substrate 0.7792 CYP450 3A4 substrate Non-substrate 0.6377 CYP450 1A2 substrate Non-inhibitor 0.5646 CYP450 2C9 inhibitor Non-inhibitor 0.9427 CYP450 2D6 inhibitor Non-inhibitor 0.8239 CYP450 2C19 inhibitor Non-inhibitor 0.8403 CYP450 3A4 inhibitor Non-inhibitor 0.8714 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8924 Ames test Non AMES toxic 0.5214 Carcinogenicity Non-carcinogens 0.9578 Biodegradation Not ready biodegradable 0.991 Rat acute toxicity 2.2752 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9595 hERG inhibition (predictor II) Non-inhibitor 0.8746
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pir-0920000000-bc68ae1fb4738eefa94c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-cee41fa7ec41afe53cf2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-d02c08ba26cf7efa98e3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0290000000-3fe6473547b0a5578a56 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-9fb7096226e24a2095c4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0950000000-72a3472939744186ebb3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-4910000000-ba6539750ab1ada47c19 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]- 146.3825439 predictedDarkChem Lite v0.1.0 [M-H]- 143.01418 predictedDeepCCS 1.0 (2019) [M+H]+ 145.6251439 predictedDarkChem Lite v0.1.0 [M+H]+ 145.40356 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.4129439 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.31609 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 21:18 / Updated at June 12, 2020 16:52