2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One
Star0
Identification
- Generic Name
- 2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One
- DrugBank Accession Number
- DB02599
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 264.347
Monoisotopic: 264.104481844 - Chemical Formula
- C12H16N4OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 / Sulfenyl compounds / Dialkylthioethers / Azacyclic compounds / Primary amines / Organopnictogen compounds show 3 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide show 12 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
- RSKNEWMEOVQZII-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
- IUPAC Name
- 2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
- SMILES
- CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446623
- PubChem Substance
- 46505445
- ChemSpider
- 393934
- ZINC
- ZINC000005838995
- PDBe Ligand
- APQ
- PDB Entries
- 1k4h
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 0.435 mg/mL ALOGPS logP 1.34 ALOGPS logP 1.31 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 11.4 Chemaxon pKa (Strongest Basic) 5.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 93.5 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 77.71 m3·mol-1 Chemaxon Polarizability 28.69 Å3 Chemaxon Number of Rings 2 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 + 0.9969 Blood Brain Barrier + 0.9696 Caco-2 permeable - 0.6074 P-glycoprotein substrate Substrate 0.6654 P-glycoprotein inhibitor I Non-inhibitor 0.7329 P-glycoprotein inhibitor II Non-inhibitor 0.918 Renal organic cation transporter Non-inhibitor 0.703 CYP450 2C9 substrate Non-substrate 0.7865 CYP450 2D6 substrate Non-substrate 0.7699 CYP450 3A4 substrate Non-substrate 0.5771 CYP450 1A2 substrate Inhibitor 0.5101 CYP450 2C9 inhibitor Non-inhibitor 0.7205 CYP450 2D6 inhibitor Non-inhibitor 0.8355 CYP450 2C19 inhibitor Non-inhibitor 0.6454 CYP450 3A4 inhibitor Non-inhibitor 0.9654 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6461 Ames test Non AMES toxic 0.5833 Carcinogenicity Non-carcinogens 0.9447 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5480 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8444 hERG inhibition (predictor II) Non-inhibitor 0.5276
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-3930000000-a99279bec6a0c1e014f7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-7153869cce2af2f7bb90 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03mj-3490000000-84ee0addd000d4ba8d84 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01bi-1290000000-324bd0b3d1cef2f75b72 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-9330000000-aed286732343607d74a6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uki-0960000000-12a5cf0033ba04ba5bd5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pkc-5920000000-721b55ba8d04719493c1 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]- 160.6778 predictedDeepCCS 1.0 (2019) [M+H]+ 163.0358 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.31386 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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 August 01, 2020 13:44