2-[(4-AMINO-2-ANILINO-5-(2-OXO-2H-CHROMEN-3-OYL)-3-THIENYL)CARBONYL]-3,4,4A,5,10,10A-HEXAHYDRO-1H-5,10-BENZENOBENZO[G]-PHTHALAZINE-1,4-DIONE

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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 OGVWUSJTJRPAML-UHFFFAOYSA-N
Smiles Nc1c(sc(Nc2ccccc2)c1C(=O)N3NC(=O)C4C(C5c6ccccc6C4c7ccccc57)C3=O)C(=O)C8=Cc9ccccc9OC8=O
InChI
InChI=1S/C39H26N4O6S/c40-32-31(36(41-20-11-2-1-3-12-20)50-34(32)33(44)25-18-19-10-4-9-17-26(19)49-39(25)48)38(47)43-37(46)30-28-23-15-7-5-13-21(23)27(29(30)35(45)42-43)22-14-6-8-16-24(22)28/h1-18,27-30,41H,40H2,(H,42,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H26N4O6S
Molecular Weight 678.71
AlogP 5.37
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 176.14
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2260562
PubChem 76319283
CONTENTS