(1S,3AS,3BS,9AR,9BS,11AS)-5-BENZYL-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 HMRDIUPRZAHDHF-QOGAHWSHSA-N
Smiles CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(Cc4ccccc4)C5=CC(=O)CC[C@]5(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C30H42N2O2/c1-5-31(6-2)28(34)26-13-12-24-23-20-32(19-21-10-8-7-9-11-21)27-18-22(33)14-16-30(27,4)25(23)15-17-29(24,26)3/h7-11,18,23-26H,5-6,12-17,19-20H2,1-4H3/t23-,24-,25-,26+,29-,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42N2O2
Molecular Weight 462.67
AlogP 4.72
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 40-24997697.02 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 40-24997697.02 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282663
PubChem 10073070
SureChEMBL SCHEMBL8613927
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