6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
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Identification
- Generic Name
- 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
- DrugBank Accession Number
- DB07564
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 329.3571
Monoisotopic: 329.160022887 - Chemical Formula
- C15H19N7O2
- 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
- Benzimidazoles / Aminopyrimidines and derivatives / Secondary alkylarylamines / Pyrimidones / Aminoimidazoles / Benzenoids / Morpholines / Heteroaromatic compounds / Vinylogous amides / Trialkylamines show 7 more
- Substituents
- Amine / Aminoimidazole / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkyl ether / Ether show 21 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
- JUHXOBNFTFUPKQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
- IUPAC Name
- 6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one
- SMILES
- NC1=NC2=C(C=C3N=C(NCCN4CCOCC4)NC3=C2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23643565
- PubChem Substance
- 99444035
- ChemSpider
- 25057771
- ChEMBL
- CHEMBL1231806
- ZINC
- ZINC000039054426
- PDBe Ligand
- CKR
- PDB Entries
- 4puj / 4q8o / 4q8p / 4q8q
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 0.231 mg/mL ALOGPS logP 0.2 ALOGPS logP -0.26 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 11.13 Chemaxon pKa (Strongest Basic) 6.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.66 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 91.86 m3·mol-1 Chemaxon Polarizability 35.46 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 + 1.0 Blood Brain Barrier + 0.939 Caco-2 permeable - 0.7641 P-glycoprotein substrate Substrate 0.7059 P-glycoprotein inhibitor I Non-inhibitor 0.5809 P-glycoprotein inhibitor II Non-inhibitor 0.9118 Renal organic cation transporter Non-inhibitor 0.528 CYP450 2C9 substrate Non-substrate 0.8487 CYP450 2D6 substrate Non-substrate 0.6625 CYP450 3A4 substrate Substrate 0.5339 CYP450 1A2 substrate Non-inhibitor 0.6217 CYP450 2C9 inhibitor Non-inhibitor 0.8057 CYP450 2D6 inhibitor Non-inhibitor 0.8937 CYP450 2C19 inhibitor Non-inhibitor 0.8491 CYP450 3A4 inhibitor Non-inhibitor 0.8017 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8244 Ames test AMES toxic 0.5362 Carcinogenicity Non-carcinogens 0.9051 Biodegradation Not ready biodegradable 0.9655 Rat acute toxicity 2.2221 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5267 hERG inhibition (predictor II) Inhibitor 0.5164
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-39b247bbf39c74201c26 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-0049000000-00bd38567bffb48b76c9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0149000000-b2b1d957175708c8a4a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0293000000-9aee822ea70748e5cdf5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00bm-6591000000-0c9cc30c2c2daca2f2f2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052o-6792000000-58a2ce50ed5ca42a34cb 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]- 177.3636 predictedDeepCCS 1.0 (2019) [M+H]+ 179.7216 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.83775 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 21:23 / Updated at June 12, 2020 16:52