(1S,3AS,3BS,9AR,9BS,11AS)-N-BENZHYDRYL-5,9A,11A-TRIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXAMIDE

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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 ZZTHGPFXLVWJQY-HVENGYOASA-N
Smiles CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c5ccccc5)[C@@]3(C)CC[C@@H]2[C@@]6(C)CCC(=O)C=C16
InChI
InChI=1S/C33H40N2O2/c1-32-19-17-27-25(21-35(3)29-20-24(36)16-18-33(27,29)2)26(32)14-15-28(32)31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,25-28,30H,14-19,21H2,1-3H3,(H,34,37)/t25-,26-,27-,28+,32-,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40N2O2
Molecular Weight 496.68
AlogP 5.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.2-199986186.96 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2-199986186.96 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282644
PubChem 10074562
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