(1S,3AS,3BS,9AR,9BS,11AS)-6-BROMO-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE

/static/temp/default.svg Search structure
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 YOMGNBYFVXLGMB-FIIPNDBVSA-N
Smiles CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C23H35BrN2O2/c1-5-26(6-2)21(28)17-8-7-15-14-13-25-20-19(24)18(27)10-12-23(20,4)16(14)9-11-22(15,17)3/h14-17,25H,5-13H2,1-4H3/t14-,15-,16-,17+,22-,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H35BrN2O2
Molecular Weight 451.44
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2.1-476211632.74 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.1-476211632.74 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282659
PubChem 10366549
CONTENTS