2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One
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Identification
- Generic Name
- 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One
- DrugBank Accession Number
- DB04543
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 288.328
Monoisotopic: 288.079329726 - Chemical Formula
- C12H12N6OS
- 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 / Alkylarylthioethers / Benzenoids / Vinylogous amides / Imidazoles / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Primary amines show 4 more
- Substituents
- Alkylarylthioether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Azole / Benzenoid / 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
- CEWKWXPCQGWWBM-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
- IUPAC Name
- 2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
- SMILES
- NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446622
- PubChem Substance
- 46508733
- ChemSpider
- 393933
- ZINC
- ZINC000005940856
- PDBe Ligand
- AIQ
- PDB Entries
- 1k4g / 1q63
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 0.22 mg/mL ALOGPS logP 0.26 ALOGPS logP 0.48 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 11.18 Chemaxon pKa (Strongest Basic) 5.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 122.18 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 80.74 m3·mol-1 Chemaxon Polarizability 29.14 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 + 0.9239 Blood Brain Barrier + 0.97 Caco-2 permeable - 0.5919 P-glycoprotein substrate Non-substrate 0.6766 P-glycoprotein inhibitor I Non-inhibitor 0.8042 P-glycoprotein inhibitor II Non-inhibitor 0.9189 Renal organic cation transporter Non-inhibitor 0.6413 CYP450 2C9 substrate Non-substrate 0.8263 CYP450 2D6 substrate Non-substrate 0.7687 CYP450 3A4 substrate Non-substrate 0.6227 CYP450 1A2 substrate Inhibitor 0.595 CYP450 2C9 inhibitor Inhibitor 0.5127 CYP450 2D6 inhibitor Non-inhibitor 0.729 CYP450 2C19 inhibitor Inhibitor 0.647 CYP450 3A4 inhibitor Inhibitor 0.5961 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.628 Ames test Non AMES toxic 0.5943 Carcinogenicity Non-carcinogens 0.9484 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2233 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.984 hERG inhibition (predictor II) Non-inhibitor 0.7854
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01p2-1790000000-517ade7b9ce626ef77b8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0490000000-a1348da2eb70766e7ca6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1090000000-72b7e92d83d3a097e108 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0190000000-80d4de33d0a26b222c7d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-3d98f853bad08f9a2969 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01bj-1940000000-6b8da8347198e2f6ed24 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9360000000-5bc3a3668dbe0bc90d20 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]- 160.4281 predictedDeepCCS 1.0 (2019) [M+H]+ 162.7861 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.87924 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52