(1S,3AS,3BS,9AR,9BS,11AS)-N-TERT-BUTYL-N-HYDROXY-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 HIARXWRAPWIDSO-IKRAPHRESA-N
Smiles CC(C)(C)N(O)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C23H36N2O3/c1-21(2,3)25(28)20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h12,15-18,24,28H,6-11,13H2,1-5H3/t15-,16-,17-,18+,22-,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H36N2O3
Molecular Weight 388.54
AlogP 2.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 69.64
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.6-600067353.86 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-600067353.86 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282641
PubChem 10068872
CONTENTS