(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-9A,11A-DIMETHYL-7-OXO-5-PROPYL-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 OCZSFVBWWMYLHE-XOZDTIMBSA-N
Smiles CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14
InChI
InChI=1S/C26H42N2O2/c1-6-15-28-17-19-20-9-10-22(24(30)27(7-2)8-3)25(20,4)14-12-21(19)26(5)13-11-18(29)16-23(26)28/h16,19-22H,6-15,17H2,1-5H3/t19-,20-,21-,22+,25-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42N2O2
Molecular Weight 414.62
AlogP 4.01
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 4.2-238122262.33 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.2-238122262.33 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1762035
PubChem 10251245
SureChEMBL SCHEMBL8612130
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