(R)-ETHYL 5-AMINO-4-(4-METHOXYPHENYL)-2-METHYL-1,4,6,7,8,9-HEXAHYDROBENZO[B][1,8]NAPHTHYRIDINE-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 ZNRGREFWBCWZAU-IBGZPJMESA-N
Smiles CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccc(OC)cc4
InChI
InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,19H,4-8H2,1-3H3,(H3,24,25,26)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27N3O3
Molecular Weight 393.48
AlogP 3.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 86.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 44.67 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 44.67 - - -

Cross References

Resources Reference
ChEMBL CHEMBL490359
PubChem 42637909
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