(R)-ETHYL 5-AMINO-2-METHYL-4-PHENYL-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 POYFPBLOVRVCKS-SFHVURJKSA-N
Smiles CCOC(=O)C1=C(C)Nc2nc3CCCCc3c(N)c2[C@H]1c4ccccc4
InChI
InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,18H,3,7-8,11-12H2,1-2H3,(H3,23,24,25)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N3O2
Molecular Weight 363.45
AlogP 3.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 77.23
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 79.43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 79.43 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234525
PubChem 76318772
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