(13AR,14R)-14-(BUTYLAMINO)-3,6,7-TRIMETHOXY-12,13,13A,14-TETRAHYDRODIBENZO[F,H]PYRROLO[1,2-B]ISOQUINOLIN-11(9H)-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 AOQHSNORNSQRRV-AMGIVPHBSA-N
Smiles CCCCN[C@H]1[C@H]2CCC(=O)N2Cc3c1c4ccc(OC)cc4c5cc(OC)c(OC)cc35
InChI
InChI=1S/C27H32N2O4/c1-5-6-11-28-27-22-9-10-25(30)29(22)15-21-20-14-24(33-4)23(32-3)13-19(20)18-12-16(31-2)7-8-17(18)26(21)27/h7-8,12-14,22,27-28H,5-6,9-11,15H2,1-4H3/t22-,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N2O4
Molecular Weight 448.55
AlogP 3.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 60.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 17.5-49.4

Cross References

Resources Reference
ChEMBL CHEMBL2229366
PubChem 76333226
CONTENTS