(R)-ETHYL 5-AMINO-4-(2-METHOXYPYRIDIN-3-YL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRANO[2,3-B]QUINOLINE-3-CARBOXYLATE

/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 OUAVXZYSLKLYHJ-KRWDZBQOSA-N
Smiles CCOC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2[C@H]1c4cccnc4OC
InChI
InChI=1S/C22H25N3O4/c1-4-28-22(26)16-12(2)29-21-18(17(16)14-9-7-11-24-20(14)27-3)19(23)13-8-5-6-10-15(13)25-21/h7,9,11,17H,4-6,8,10H2,1-3H3,(H2,23,25)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N3O4
Molecular Weight 395.45
AlogP 3.45
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 96.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 3890.45 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3890.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234513
PubChem 76326035
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