9-[4-(PENTAN-2-YL)PIPERAZINE-1-CARBONYL]-4,6-DIHYDRO-1H-THIOPYRANO[3,4-C]QUINOLIN-5(2H)-ONE

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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 OCAXSQKHIJNDMJ-UHFFFAOYSA-N
Smiles CCCC(C)N1CCN(CC1)C(=O)c2ccc3NC(=O)C4=C(CCSC4)c3c2
InChI
InChI=1S/C22H29N3O2S/c1-3-4-15(2)24-8-10-25(11-9-24)22(27)16-5-6-20-18(13-16)17-7-12-28-14-19(17)21(26)23-20/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29N3O2S
Molecular Weight 399.55
AlogP 2.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.94
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 40 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 40 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237220
PubChem 42606249
SureChEMBL SCHEMBL8058498
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