5-OXO-N-{2-[4-(PYRIDIN-4-YL)PIPERAZIN-1-YL]ETHYL}-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 DBFJBTVRSZKKTR-UHFFFAOYSA-N
Smiles O=C(NCCN1CCN(CC1)c2ccncc2)c3ccc4NC(=O)C5=C(CCSC5)c4c3
InChI
InChI=1S/C24H27N5O2S/c30-23(26-8-9-28-10-12-29(13-11-28)18-3-6-25-7-4-18)17-1-2-22-20(15-17)19-5-14-32-16-21(19)24(31)27-22/h1-4,6-7,15H,5,8-14,16H2,(H,26,30)(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N5O2S
Molecular Weight 449.57
AlogP 1.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 102.86
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 44 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 44 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237231
PubChem 42606362
SureChEMBL SCHEMBL4113250
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