5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

Identification

Name
5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
Accession Number
DB08777
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: 206.264
Monoisotopic: 206.051383642
Chemical Formula
C10H10N2OS
InChI Key
NMMOEJUJKIXUQZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
IUPAC Name
8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),5-trien-3-one
SMILES
O=C1NC=NC2=C1C1=C(CCCC1)S2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not 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
98614
PubChem Substance
99445248
ChemSpider
89058
BindingDB
33207
ChEMBL
CHEMBL539906
HET
ZYR
PDB Entries
2wmr

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 Solubility0.057 mg/mLALOGPS
logP1.6ALOGPS
logP2.26ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)2.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.59 m3·mol-1ChemAxon
Polarizability21.14 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9502
Blood Brain Barrier+0.9751
Caco-2 permeable-0.5208
P-glycoprotein substrateNon-substrate0.6678
P-glycoprotein inhibitor INon-inhibitor0.8036
P-glycoprotein inhibitor IINon-inhibitor0.912
Renal organic cation transporterNon-inhibitor0.6496
CYP450 2C9 substrateNon-substrate0.6947
CYP450 2D6 substrateNon-substrate0.8249
CYP450 3A4 substrateNon-substrate0.5987
CYP450 1A2 substrateInhibitor0.9204
CYP450 2C9 inhibitorNon-inhibitor0.8349
CYP450 2D6 inhibitorNon-inhibitor0.8828
CYP450 2C19 inhibitorNon-inhibitor0.8364
CYP450 3A4 inhibitorNon-inhibitor0.7742
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6915
Ames testNon AMES toxic0.7133
CarcinogenicityNon-carcinogens0.9727
BiodegradationNot ready biodegradable0.8891
Rat acute toxicity1.9860 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9755
hERG inhibition (predictor II)Non-inhibitor0.7501
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 thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thienopyrimidines
Sub Class
Not Available
Direct Parent
Thienopyrimidines
Alternative Parents
Pyrimidones / Thiophenes / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Thienopyrimidine / Pyrimidone / Pyrimidine / Heteroaromatic compound / Thiophene / Lactam / Azacycle / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 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 15:34 / Updated on December 01, 2017 16:09