ISOPROPYL 5-AMINO-2-METHYL-4-PHENYL-6,7,8,9-TETRAHYDROBENZO[B][1,8]NAPHTHYRIDINE-3-CARBOXYLATE

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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 KHPNJTJAWHKVIL-UHFFFAOYSA-N
Smiles CC(C)OC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1c4ccccc4
InChI
InChI=1S/C23H25N3O2/c1-13(2)28-23(27)18-14(3)25-22-20(19(18)15-9-5-4-6-10-15)21(24)16-11-7-8-12-17(16)26-22/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H2,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25N3O2
Molecular Weight 375.46
AlogP 4.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 78.09
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1202.26 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1202.26 - - -

Cross References

Resources Reference
ChEMBL CHEMBL252781
PubChem 44445182
CONTENTS