ETHYL(13AS)-7-METHOXY-9-OXO-11,12,13,13A-TETRAHYDRO-9H-IMIDAZO[1,5-A]PYRROLO[2,1-C][1,4]BENZODIAZEPINE-1-CARBOXYLATE

/static/temp/default.svg Search structure
Synonyms
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 YKYOQIXTECBVBB-AWEZNQCLSA-N
Smiles CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(OC)ccc24
InChI
InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N3O4
Molecular Weight 341.36
AlogP 1.96
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 73.66
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor
- - - 0.45-83 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.45-83 -

Cross References

Resources Reference
ChEMBL CHEMBL52030
PDB QMJ
PubChem 5311203
SureChEMBL SCHEMBL5533646
ZINC ZINC02584032
CONTENTS