2-(3,4-DIMETHOXY-PHENYL)-3-{4-[4-DIMETHYLAMINO-6-(4-METHYL-2-OXO-2H-CHROMEN-7-YLOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-PHENYL}-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 DEHAHKKDJRYULL-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C2SC(CN3CCN(CC3)c4ccccn4)C(=O)N2c5ccc(Nc6nc(Oc7ccc8C(=CC(=O)Oc8c7)C)nc(n6)N(C)C)cc5
InChI
InChI=1S/C42H43N9O6S/c1-26-22-37(52)57-33-24-30(14-15-31(26)33)56-42-46-40(45-41(47-42)48(2)3)44-28-10-12-29(13-11-28)51-38(53)35(58-39(51)27-9-16-32(54-4)34(23-27)55-5)25-49-18-20-50(21-19-49)36-8-6-7-17-43-36/h6-17,22-24,35,39H,18-21,25H2,1-5H3,(H,44,45,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H43N9O6S
Molecular Weight 801.91
AlogP 7.97
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 172.91
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 58.0

Cross References

Resources Reference
ChEMBL CHEMBL2237311
PubChem 76311773
CONTENTS