(R)-11-AMINO-12-(3-METHOXYPHENYL)-3,3-DIMETHYL-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE

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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 RRDVPTUOMIFNCL-FQEVSTJZSA-N
Smiles COc1cccc(c1)[C@H]2C3=C(CC(C)(C)CC3=O)Oc4nc5CCCCc5c(N)c24
InChI
InChI=1S/C25H28N2O3/c1-25(2)12-18(28)21-19(13-25)30-24-22(20(21)14-7-6-8-15(11-14)29-3)23(26)16-9-4-5-10-17(16)27-24/h6-8,11,20H,4-5,9-10,12-13H2,1-3H3,(H2,26,27)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N2O3
Molecular Weight 404.5
AlogP 4.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 74.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 21379.62 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 21379.62 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234523
PubChem 76322416
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