(13AS)-2,2,2-TRIFLUOROETHYL 7-(FURAN-2-YL)-9-OXO-11,12,13,13A-TETRAHYDRO-9H-BENZO[E]IMIDAZO[5,1-C]PYRROLO[1,2-A][1,4]DIAZEPINE-1-CARBOXYLATE

/static/temp/default.svg Search structure
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 GQIVRYNNTCEOBX-HNNXBMFYSA-N
Smiles FC(F)(F)COC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)c5occc5
InChI
InChI=1S/C21H16F3N3O4/c22-21(23,24)10-31-20(29)17-18-15-3-1-7-26(15)19(28)13-9-12(16-4-2-8-30-16)5-6-14(13)27(18)11-25-17/h2,4-6,8-9,11,15H,1,3,7,10H2/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16F3N3O4
Molecular Weight 431.36
AlogP 3.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 77.56
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor
- - - 7.1-251 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 7.1-251 -

Cross References

Resources Reference
ChEMBL CHEMBL2261631
PubChem 76308475
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