N-(2-MORPHOLINOETHYL)-5-OXO-2,4,5,6-TETRAHYDRO-1H-THIOPYRANO[3,4-C]QUINOLINE-9-CARBOXAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QGXPOWIQHXIMBK-UHFFFAOYSA-N
Smiles O=C(NCCN1CCOCC1)c2ccc3NC(=O)C4=C(CCSC4)c3c2
InChI
InChI=1S/C19H23N3O3S/c23-18(20-4-5-22-6-8-25-9-7-22)13-1-2-17-15(11-13)14-3-10-26-12-16(14)19(24)21-17/h1-2,11H,3-10,12H2,(H,20,23)(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N3O3S
Molecular Weight 373.47
AlogP 0.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 95.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 60 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 60 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237233
SureChEMBL SCHEMBL8055737
CONTENTS