(7R,8R)-8-(2,4,5-TRIFLUORO-PHENYL)-6,7,8,9-TETRAHYDRO-DIPYRIDO[1,2-A

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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 SOSYXEPELJIJHZ-RNCFNFMXSA-N
Smiles N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24
InChI
InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13F3N4
Molecular Weight 318.3
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 56.73
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 67 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 67 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1194345
PDB 361
PubChem 15953860
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