(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5,6,9A,11A-TETRAMETHYL-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 DIHBUCQZXPYHIZ-PLTCLBSDSA-N
Smiles CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C25H40N2O2/c1-7-27(8-2)23(29)20-10-9-18-17-15-26(6)22-16(3)21(28)12-14-25(22,5)19(17)11-13-24(18,20)4/h17-20H,7-15H2,1-6H3/t17-,18-,19-,20+,24-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H40N2O2
Molecular Weight 400.6
AlogP 3.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 4.5-222228625.43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.5-222228625.43 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282656
PubChem 10250415
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