(R)-ETHYL 5-AMINO-2-METHYL-4-(THIOPHEN-2-YL)-4,6,7,8,9,10-HEXAHYDROCYCLOHEPTA[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 YLPZIZYLSQQFMP-KRWDZBQOSA-N
Smiles CCOC(=O)C1=C(C)Oc2nc3CCCCCc3c(N)c2[C@H]1c4cccs4
InChI
InChI=1S/C21H24N2O3S/c1-3-25-21(24)16-12(2)26-20-18(17(16)15-10-7-11-27-15)19(22)13-8-5-4-6-9-14(13)23-20/h7,10-11,17H,3-6,8-9H2,1-2H3,(H2,22,23)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N2O3S
Molecular Weight 384.49
AlogP 4.28
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 102.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 14454.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14454.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234834
PubChem 76322452
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