(R)-11-AMINO-12-(4-FLUOROPHENYL)-3,3-DIMETHYL-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 PSKJUZDQNUFRGS-IBGZPJMESA-N
Smiles CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccc(F)cc5
InChI
InChI=1S/C24H26FN3O/c1-24(2)11-17-20(18(29)12-24)19(13-7-9-14(25)10-8-13)21-22(26)15-5-3-4-6-16(15)27-23(21)28-17/h7-10,19H,3-6,11-12H2,1-2H3,(H3,26,27,28)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26FN3O
Molecular Weight 391.48
AlogP 4.46
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 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 537.03 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 537.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234534
PubChem 76315117
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