2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One
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Identification
- Generic Name
- 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One
- DrugBank Accession Number
- DB04004
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.388
Monoisotopic: 293.131030945 - Chemical Formula
- C13H19N5OS
- 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 / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Trialkylamines / Sulfenyl compounds / Dialkylthioethers / Azacyclic compounds / Primary amines show 4 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide show 14 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
- FDIXHXDLCOSDFY-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
- IUPAC Name
- 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one
- SMILES
- CN(C)CCSCC1=C2N=C(N)NC(=O)C2=CC(N)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448017
- PubChem Substance
- 46507652
- ChemSpider
- 394950
- ZINC
- ZINC000005848665
- PDBe Ligand
- BHB
- PDB Entries
- 1q65
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 0.475 mg/mL ALOGPS logP 0.01 ALOGPS logP 0.3 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 11.4 Chemaxon pKa (Strongest Basic) 8.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.74 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 86.61 m3·mol-1 Chemaxon Polarizability 32.13 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 + 0.9862 Blood Brain Barrier + 0.8559 Caco-2 permeable - 0.6217 P-glycoprotein substrate Substrate 0.8071 P-glycoprotein inhibitor I Non-inhibitor 0.7851 P-glycoprotein inhibitor II Non-inhibitor 0.9051 Renal organic cation transporter Inhibitor 0.5837 CYP450 2C9 substrate Non-substrate 0.7871 CYP450 2D6 substrate Non-substrate 0.7042 CYP450 3A4 substrate Substrate 0.6458 CYP450 1A2 substrate Non-inhibitor 0.608 CYP450 2C9 inhibitor Non-inhibitor 0.8053 CYP450 2D6 inhibitor Non-inhibitor 0.7497 CYP450 2C19 inhibitor Non-inhibitor 0.7884 CYP450 3A4 inhibitor Non-inhibitor 0.98 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8629 Ames test Non AMES toxic 0.5347 Carcinogenicity Non-carcinogens 0.9476 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5438 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.883 hERG inhibition (predictor II) Inhibitor 0.6212
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-9840000000-5b568704ef2c486f54ba Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-6526e26e9bce5bcc0d1b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f8c-6390000000-554f838255006866718c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007a-2390000000-3a4e95745f6cd33d97a5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-3890000000-d44c6696d19effe282b7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fki-3790000000-6afdfe0cdc9686c0ab8f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2940000000-5f7a489268633bfa73d4 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]- 175.40556 predictedDeepCCS 1.0 (2019) [M+H]+ 177.76355 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.8567 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