N-((13AS,14S)-2,3,6-TRIMETHOXY-9,11,12,13,13A,14-HEXAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-14-YL)ACETAMIDE

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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 ZOOIUGARZLISTI-SQJMNOBHSA-N
Smiles COc1ccc2c3CN4CCC[C@H]4[C@@H](NC(=O)C)c3c5cc(OC)c(OC)cc5c2c1
InChI
InChI=1S/C25H28N2O4/c1-14(28)26-25-21-6-5-9-27(21)13-20-16-8-7-15(29-2)10-17(16)18-11-22(30-3)23(31-4)12-19(18)24(20)25/h7-8,10-12,21,25H,5-6,9,13H2,1-4H3,(H,26,28)/t21-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N2O4
Molecular Weight 420.5
AlogP 3.14
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 60.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 40.4-75.1

Cross References

Resources Reference
ChEMBL CHEMBL1955888
PubChem 57402638
CONTENTS