6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
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Identification
- Generic Name
- 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
- DrugBank Accession Number
- DB08514
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 312.35
Monoisotopic: 312.079329726 - Chemical Formula
- C14H12N6OS
- 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 / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Benzenoids / Aminoimidazoles / Vinylogous amides / Thiophenes / Heteroaromatic compounds / Azacyclic compounds show 5 more
- Substituents
- Amine / Aminoimidazole / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative show 15 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
- IQKMJWDYMFWZRF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
- IUPAC Name
- 6-amino-2-{[(thiophen-2-yl)methyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
- SMILES
- NC1=NC2=CC3=C(NC(NCC4=CC=CS4)=N3)C=C2C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24741808
- PubChem Substance
- 99444985
- ChemSpider
- 25058135
- ChEMBL
- CHEMBL1235818
- ZINC
- ZINC000039714908
- PDBe Ligand
- S98
- PDB Entries
- 4q4s
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 0.124 mg/mL ALOGPS logP 2.02 ALOGPS logP 1.58 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.91 Chemaxon pKa (Strongest Basic) 4.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 108.19 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 86.27 m3·mol-1 Chemaxon Polarizability 32.74 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 + 0.9964 Blood Brain Barrier + 0.9793 Caco-2 permeable - 0.6364 P-glycoprotein substrate Non-substrate 0.5588 P-glycoprotein inhibitor I Non-inhibitor 0.8746 P-glycoprotein inhibitor II Non-inhibitor 0.9266 Renal organic cation transporter Non-inhibitor 0.6736 CYP450 2C9 substrate Non-substrate 0.8177 CYP450 2D6 substrate Non-substrate 0.7557 CYP450 3A4 substrate Non-substrate 0.6285 CYP450 1A2 substrate Non-inhibitor 0.5229 CYP450 2C9 inhibitor Non-inhibitor 0.7765 CYP450 2D6 inhibitor Non-inhibitor 0.8278 CYP450 2C19 inhibitor Non-inhibitor 0.7007 CYP450 3A4 inhibitor Non-inhibitor 0.813 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6486 Ames test Non AMES toxic 0.6124 Carcinogenicity Non-carcinogens 0.9463 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 2.3648 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9737 hERG inhibition (predictor II) Non-inhibitor 0.7346
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-007k-4390000000-bd192d1bf42927a7aede Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-cda5e85019856cce3bfa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0019000000-dbd21160feb276482e52 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0059000000-dccbd85cfadb4d500e93 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03fu-4390000000-a205101f12856716d774 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ik9-1193000000-ff869113de8f1c096843 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6u-8490000000-c721c060981769614f02 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]- 165.7671 predictedDeepCCS 1.0 (2019) [M+H]+ 168.1251 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.3238 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 21:32 / Updated at June 12, 2020 16:52