2-Aminoquinazolin-4(3h)-One
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Identification
- Generic Name
- 2-Aminoquinazolin-4(3h)-One
- DrugBank Accession Number
- DB03780
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 161.1607
Monoisotopic: 161.058911861 - Chemical Formula
- C8H7N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Pyrimidones / Aminopyrimidines and derivatives / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinazolines (CHEBI:85558)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SDTFBAXSPXZDKC-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
- IUPAC Name
- 2-amino-3,4-dihydroquinazolin-4-one
- SMILES
- NC1=NC2=CC=CC=C2C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 242831
- PubChem Substance
- 46507248
- ChemSpider
- 212277
- BindingDB
- 50240341
- ChEBI
- 85558
- ChEMBL
- CHEMBL6993
- ZINC
- ZINC000013514509
- PDBe Ligand
- AQO
- PDB Entries
- 1s39 / 5rtn / 5rvo
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 1.67 mg/mL ALOGPS logP 0.06 ALOGPS logP 0.5 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 11.42 Chemaxon pKa (Strongest Basic) 5.81 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.48 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 46.19 m3·mol-1 Chemaxon Polarizability 15.71 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9882 Blood Brain Barrier + 0.9714 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7179 P-glycoprotein inhibitor I Non-inhibitor 0.9068 P-glycoprotein inhibitor II Non-inhibitor 0.953 Renal organic cation transporter Non-inhibitor 0.8233 CYP450 2C9 substrate Non-substrate 0.8296 CYP450 2D6 substrate Non-substrate 0.7987 CYP450 3A4 substrate Non-substrate 0.6522 CYP450 1A2 substrate Non-inhibitor 0.7054 CYP450 2C9 inhibitor Non-inhibitor 0.9431 CYP450 2D6 inhibitor Non-inhibitor 0.9704 CYP450 2C19 inhibitor Non-inhibitor 0.9039 CYP450 3A4 inhibitor Non-inhibitor 0.9807 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9002 Ames test Non AMES toxic 0.7354 Carcinogenicity Non-carcinogens 0.959 Biodegradation Not ready biodegradable 0.9788 Rat acute toxicity 2.3269 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9717 hERG inhibition (predictor II) Non-inhibitor 0.884
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03xr-2900000000-83a651bed060672de6e7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-4921968653bb5fdfe4ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-0900000000-96ad163aec079bfba0af Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-79b73eb5c75a2c2766a9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-bae8e6e1d22eb5fc62e6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9200000000-2a08a4ec0bc0244267ec Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2900000000-c37150380ca1abe22c6f 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]- 133.7015776 predictedDarkChem Lite v0.1.0 [M-H]- 127.95244 predictedDeepCCS 1.0 (2019) [M+H]+ 132.8221776 predictedDarkChem Lite v0.1.0 [M+H]+ 131.34706 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.6321776 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.33986 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52