(R)-11-AMINO-3,3-DIMETHYL-12-PHENYL-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 FAMHVKGFXMORCI-IBGZPJMESA-N
Smiles CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccccc5
InChI
InChI=1S/C24H27N3O/c1-24(2)12-17-20(18(28)13-24)19(14-8-4-3-5-9-14)21-22(25)15-10-6-7-11-16(15)26-23(21)27-17/h3-5,8-9,19H,6-7,10-13H2,1-2H3,(H3,25,26,27)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N3O
Molecular Weight 373.49
AlogP 4.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 68.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 323.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 323.59 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234533
PubChem 76318773
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