(R)-11-AMINO-3,3-DIMETHYL-12-(PYRIDIN-4-YL)-3,4,5,7,8,9,10,12-OCTAHYDRODIBENZO[B,G][1,8]NAPHTHYRIDIN-1(2H)-ONE

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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 IJHGVZXPADVHCM-SFHVURJKSA-N
Smiles CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccncc5
InChI
InChI=1S/C23H26N4O/c1-23(2)11-16-19(17(28)12-23)18(13-7-9-25-10-8-13)20-21(24)14-5-3-4-6-15(14)26-22(20)27-16/h7-10,18H,3-6,11-12H2,1-2H3,(H3,24,26,27)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26N4O
Molecular Weight 374.48
AlogP 3.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 602.56 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 602.56 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234537
PubChem 76307958
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