3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-2-(4-NITROPHENYL)-5-(4-PYRIDIN-2-YL-PIPERAZIN-1-YLMETHYL)-THIAZOLIDIN-4-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 QAQWJCIKYXYNNX-UHFFFAOYSA-N
Smiles CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(cc6)[N+](=O)[O-])nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1
InChI
InChI=1S/C40H38N10O6S/c1-25-22-35(51)56-32-23-30(15-16-31(25)32)55-40-44-38(43-39(45-40)46(2)3)42-27-9-13-28(14-10-27)49-36(52)33(57-37(49)26-7-11-29(12-8-26)50(53)54)24-47-18-20-48(21-19-47)34-6-4-5-17-41-34/h4-17,22-23,33,37H,18-21,24H2,1-3H3,(H,42,43,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H38N10O6S
Molecular Weight 786.86
AlogP 7.89
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 200.26
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 57.0

Cross References

Resources Reference
ChEMBL CHEMBL2237306
PubChem 76311772
CONTENTS