2-(2,4-DIHYDROXY-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 OOJSOILQZFKZEI-UHFFFAOYSA-N
Smiles CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccc(O)cc6O)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1
InChI
InChI=1S/C40H39N9O6S/c1-24-20-35(52)55-32-22-28(12-14-29(24)32)54-40-44-38(43-39(45-40)46(2)3)42-25-7-9-26(10-8-25)49-36(53)33(56-37(49)30-13-11-27(50)21-31(30)51)23-47-16-18-48(19-17-47)34-6-4-5-15-41-34/h4-15,20-22,33,37,50-51H,16-19,23H2,1-3H3,(H,42,43,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H39N9O6S
Molecular Weight 773.86
AlogP 7.51
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 194.91
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 56.0

Cross References

Resources Reference
ChEMBL CHEMBL2237312
PubChem 76311774
CONTENTS