(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-1-(PIPERAZINE-1-CARBONYL)-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE

/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 VWNKOTRIVOSAHS-XEAGOBSMSA-N
Smiles C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N5CCNCC5
InChI
InChI=1S/C23H35N3O2/c1-22-8-6-18-16(14-25-20-13-15(27)5-7-23(18,20)2)17(22)3-4-19(22)21(28)26-11-9-24-10-12-26/h13,16-19,24-25H,3-12,14H2,1-2H3/t16-,17-,18-,19+,22-,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H35N3O2
Molecular Weight 385.54
AlogP 1.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 61.44
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 33-30304002.98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 33-30304002.98 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282770
PubChem 10362686
CONTENTS