ETHYL 5-AMINO-2-METHYL-4-(PYRIDIN-4-YL)-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[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 UMCMDCALLROMIL-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)nc2nc3CCCCCc3c(N)c2c1c4ccncc4
InChI
InChI=1S/C22H24N4O2/c1-3-28-22(27)17-13(2)25-21-19(18(17)14-9-11-24-12-10-14)20(23)15-7-5-4-6-8-16(15)26-21/h9-12H,3-8H2,1-2H3,(H2,23,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N4O2
Molecular Weight 376.45
AlogP 3.15
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 90.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 5128.61 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5128.61 - - -

Cross References

Resources Reference
ChEMBL CHEMBL404407
PubChem 44445185
ZINC ZINC28968887
CONTENTS