(R)-ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-4,6,7,8-TETRAHYDROCYCLOPENTA[E]PYRANO[2,3-B]PYRIDINE-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 AGUVCUMUUYGWMV-INIZCTEOSA-N
Smiles CCOC(=O)C1=C(C)Oc2nc3CCCc3c(N)c2[C@H]1c4ccncc4
InChI
InChI=1S/C20H21N3O3/c1-3-25-20(24)15-11(2)26-19-17(16(15)12-7-9-22-10-8-12)18(21)13-5-4-6-14(13)23-19/h7-10,16H,3-6H2,1-2H3,(H2,21,23)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N3O3
Molecular Weight 351.4
AlogP 2.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 87.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 6606.93 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6606.93 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234544
PubChem 76315118
ZINC ZINC28968771
CONTENTS