N-(3-AMINOPROPYL)-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 PVEQRFQEDRJHID-UHFFFAOYSA-N
Smiles NCCCNC(=O)c1ccc2NC(=O)C3=C(CCSC3)c2c1
InChI
InChI=1S/C16H19N3O2S/c17-5-1-6-18-15(20)10-2-3-14-12(8-10)11-4-7-22-9-13(11)16(21)19-14/h2-3,8H,1,4-7,9,17H2,(H,18,20)(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O2S
Molecular Weight 317.41
AlogP 0.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 109.52
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 30 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 30 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237235
PubChem 42606476
SureChEMBL SCHEMBL8055290
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