2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One
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Identification
- Generic Name
- 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One
- DrugBank Accession Number
- DB04239
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 312.389
Monoisotopic: 312.104481844 - Chemical Formula
- C16H16N4OS
- 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
- Thiophenol ethers / Pyrimidones / Aralkylamines / Aminopyrimidines and derivatives / Alkylarylthioethers / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds show 5 more
- Substituents
- Alkylarylthioether / Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative show 17 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
- CBFXRTSHUMEYKQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
- IUPAC Name
- 2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
- SMILES
- NCC1=CC(CSC2=CC=CC=C2)=C2N=C(N)NC(=O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323390
- PubChem Substance
- 46507865
- ChemSpider
- 4883397
- ZINC
- ZINC000012504238
- PDBe Ligand
- KMB
- PDB Entries
- 1q66
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 0.0462 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.87 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.39 Chemaxon pKa (Strongest Basic) 9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 93.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.08 m3·mol-1 Chemaxon Polarizability 33.54 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 + 0.9813 Blood Brain Barrier + 0.9706 Caco-2 permeable - 0.5877 P-glycoprotein substrate Non-substrate 0.675 P-glycoprotein inhibitor I Non-inhibitor 0.8126 P-glycoprotein inhibitor II Non-inhibitor 0.699 Renal organic cation transporter Non-inhibitor 0.6264 CYP450 2C9 substrate Non-substrate 0.8124 CYP450 2D6 substrate Non-substrate 0.7475 CYP450 3A4 substrate Non-substrate 0.6701 CYP450 1A2 substrate Non-inhibitor 0.5437 CYP450 2C9 inhibitor Non-inhibitor 0.5844 CYP450 2D6 inhibitor Non-inhibitor 0.8657 CYP450 2C19 inhibitor Inhibitor 0.5485 CYP450 3A4 inhibitor Non-inhibitor 0.6637 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6489 Ames test Non AMES toxic 0.634 Carcinogenicity Non-carcinogens 0.9239 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3980 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.961 hERG inhibition (predictor II) Non-inhibitor 0.6587
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0093000000-b7a2ca77721535a93960 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0911000000-6282a6253b48efd66175 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0598000000-0366d6d5339f5c1e0f4e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0920000000-37d1f33acd45ad8edf9b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03g0-5951000000-3af5967abc6e2f2e54eb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6390000000-8c7fede76981245c8135 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]- 172.57576 predictedDeepCCS 1.0 (2019) [M+H]+ 174.93373 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.0269 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