2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

Identification

Name
2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
Accession Number
DB07677
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 182.243
Monoisotopic: 182.051383642
Chemical Formula
C8H10N2OS
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 3Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10219702
PubChem Substance
99444148
ChemSpider
8395194
BindingDB
50277614
ChEMBL
CHEMBL483348
HET
DRL
PDB Entries
3c4h / 4pnl

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility2.39 mg/mLALOGPS
logP0.33ALOGPS
logP-0.13ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)1.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.18 m3·mol-1ChemAxon
Polarizability18.76 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9828
Caco-2 permeable+0.5141
P-glycoprotein substrateSubstrate0.6905
P-glycoprotein inhibitor INon-inhibitor0.762
P-glycoprotein inhibitor IINon-inhibitor0.9832
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.7067
CYP450 2D6 substrateNon-substrate0.7532
CYP450 3A4 substrateSubstrate0.5352
CYP450 1A2 substrateInhibitor0.6654
CYP450 2C9 inhibitorNon-inhibitor0.8782
CYP450 2D6 inhibitorNon-inhibitor0.8878
CYP450 2C19 inhibitorNon-inhibitor0.7784
CYP450 3A4 inhibitorNon-inhibitor0.9697
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7157
Ames testNon AMES toxic0.6217
CarcinogenicityNon-carcinogens0.9708
BiodegradationNot ready biodegradable0.9679
Rat acute toxicity2.4418 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9366
hERG inhibition (predictor II)Non-inhibitor0.5701
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Pyranopyridine / Pyrimidone / Pyridine / Pyrimidine / Vinylogous amide / Heteroaromatic compound / Thioether / Dialkylthioether / Azacycle / Organic oxide
show 7 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on December 01, 2017 15:54