2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
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Identification
- Generic Name
- 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
- DrugBank Accession Number
- DB07677
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 182.243
Monoisotopic: 182.051383642 - Chemical Formula
- C8H10N2OS
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 3 Not Available Humans - 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.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 pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyranopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyranopyridines
- Alternative Parents
- Pyrimidones / Pyridines and derivatives / Vinylogous amides / Heteroaromatic compounds / Dialkylthioethers / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound show 7 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4GM3843TP6
- CAS number
- Not Available
- InChI Key
- HRYKZAKEAVZGJD-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
- IUPAC Name
- 2-methyl-3H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one
- SMILES
- CC1=NC2=C(CSCC2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10219702
- PubChem Substance
- 99444148
- ChemSpider
- 8395194
- BindingDB
- 50277614
- ChEMBL
- CHEMBL483348
- ZINC
- ZINC000013831221
- PDBe Ligand
- DRL
- PDB Entries
- 3c4h / 4pnl
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 2.39 mg/mL ALOGPS logP 0.33 ALOGPS logP -0.13 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 8.21 Chemaxon pKa (Strongest Basic) 4.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 50.18 m3·mol-1 Chemaxon Polarizability 18.76 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 + 1.0 Blood Brain Barrier + 0.9828 Caco-2 permeable + 0.5141 P-glycoprotein substrate Substrate 0.6905 P-glycoprotein inhibitor I Non-inhibitor 0.762 P-glycoprotein inhibitor II Non-inhibitor 0.9832 Renal organic cation transporter Inhibitor 0.5 CYP450 2C9 substrate Non-substrate 0.7067 CYP450 2D6 substrate Non-substrate 0.7532 CYP450 3A4 substrate Substrate 0.5352 CYP450 1A2 substrate Inhibitor 0.6654 CYP450 2C9 inhibitor Non-inhibitor 0.8782 CYP450 2D6 inhibitor Non-inhibitor 0.8878 CYP450 2C19 inhibitor Non-inhibitor 0.7784 CYP450 3A4 inhibitor Non-inhibitor 0.9697 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7157 Ames test Non AMES toxic 0.6217 Carcinogenicity Non-carcinogens 0.9708 Biodegradation Not ready biodegradable 0.9679 Rat acute toxicity 2.4418 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9366 hERG inhibition (predictor II) Non-inhibitor 0.5701
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsPoly [ADP-ribose] polymerase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad+ adp-ribosyltransferase activity
- Specific Function
- Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
- Gene Name
- PARP3
- Uniprot ID
- Q9Y6F1
- Uniprot Name
- Poly [ADP-ribose] polymerase 3
- Molecular Weight
- 60069.7 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 21:24 / Updated at June 12, 2020 16:52