3-{5-[4-(4-ISOPROPYL-PIPERAZIN-1-YL)-6-(QUINOLIN-8-YLOXY)-1,3,5-TRIAZIN-2-YLSULFANYL]-[1,3,4]OXADIAZOL-2-YL}-CHROMEN-2-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 MRGLWPTUTWZFBV-UHFFFAOYSA-N
Smiles CC(C)N1CCN(CC1)c2nc(Oc3cccc4cccnc34)nc(Sc5oc(nn5)C6=Cc7ccccc7OC6=O)n2
InChI
InChI=1S/C30H26N8O4S/c1-18(2)37-13-15-38(16-14-37)27-32-28(41-23-11-5-8-19-9-6-12-31-24(19)23)34-29(33-27)43-30-36-35-25(42-30)21-17-20-7-3-4-10-22(20)40-26(21)39/h3-12,17-18H,13-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N8O4S
Molecular Weight 594.64
AlogP 6.09
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 7.0
Polar Surface Area 157.79
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2238350
PubChem 76315422
CONTENTS