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

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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 MXUPFHQBLHCIJD-UHFFFAOYSA-N
Smiles NCCCCNC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1
InChI
InChI=1S/C17H21N3O2S/c18-6-1-2-7-19-16(21)11-3-4-15-13(9-11)12-5-8-23-10-14(12)17(22)20-15/h3-4,9H,1-2,5-8,10,18H2,(H,19,21)(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21N3O2S
Molecular Weight 331.43
AlogP 0.82
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 109.52
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 27 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237236
PubChem 70264499
SureChEMBL SCHEMBL8051423
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