(R)-11-AMINO-3,3-DIMETHYL-12-(2-(TRIFLUOROMETHYL)PHENYL)-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 ADJBQLJNBOSHLI-IBGZPJMESA-N
Smiles CC1(C)CC(=O)C2=C(C1)Oc3nc4CCCCc4c(N)c3[C@H]2c5ccccc5C(F)(F)F
InChI
InChI=1S/C25H25F3N2O2/c1-24(2)11-17(31)20-18(12-24)32-23-21(22(29)14-8-4-6-10-16(14)30-23)19(20)13-7-3-5-9-15(13)25(26,27)28/h3,5,7,9,19H,4,6,8,10-12H2,1-2H3,(H2,29,30)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25F3N2O2
Molecular Weight 442.47
AlogP 5.37
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 65.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 17782.79 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 17782.79 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234518
PubChem 76333286
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