(1S,3AS,3BS,9AR,9BS,11AS)-5-BUTYL-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

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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 GCNIAMGXSPUREJ-WCGMZUJWSA-N
Smiles CCCCN1C[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/C27H44N2O2/c1-6-9-16-29-18-20-21-10-11-23(25(31)28(7-2)8-3)26(21,4)15-13-22(20)27(5)14-12-19(30)17-24(27)29/h17,20-23H,6-16,18H2,1-5H3/t20-,21-,22-,23+,26-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44N2O2
Molecular Weight 428.65
AlogP 4.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 29-34482599.66 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 29-34482599.66 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1762036
PubChem 10410339
SureChEMBL SCHEMBL8611623
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