2-(2-BROMO-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 IZLDOWNQXOSBQR-UHFFFAOYSA-N
Smiles CN(C)c1nc(Nc2ccc(cc2)N3C(SC(CN4CCN(CC4)c5ccccn5)C3=O)c6ccccc6Br)nc(Oc7ccc8C(=CC(=O)Oc8c7)C)n1
InChI
InChI=1S/C40H38BrN9O4S/c1-25-22-35(51)54-32-23-28(15-16-29(25)32)53-40-45-38(44-39(46-40)47(2)3)43-26-11-13-27(14-12-26)50-36(52)33(55-37(50)30-8-4-5-9-31(30)41)24-48-18-20-49(21-19-48)34-10-6-7-17-42-34/h4-17,22-23,33,37H,18-21,24H2,1-3H3,(H,43,44,45,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H38BrN9O4S
Molecular Weight 820.76
AlogP 8.75
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 154.45
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 55.0

Cross References

Resources Reference
ChEMBL CHEMBL2237308
PubChem 76315332
CONTENTS