(1S,3AS,3BS,9AR,9BS,11AS)-N,N-DIETHYL-5-HEXYL-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 HUYMZYOBXNGSJR-DGFSMTLRSA-N
Smiles CCCCCCN1C[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/C29H48N2O2/c1-6-9-10-11-18-31-20-22-23-12-13-25(27(33)30(7-2)8-3)28(23,4)17-15-24(22)29(5)16-14-21(32)19-26(29)31/h19,22-25H,6-18,20H2,1-5H3/t22-,23-,24-,25+,28-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H48N2O2
Molecular Weight 456.7
AlogP 5.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 12-83329734.86 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12-83329734.86 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1762034
PubChem 10321847
SureChEMBL SCHEMBL8611649
CONTENTS