(13AS)-TERT-BUTYL 9-OXO-7-(THIOPHEN-2-YL)-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 OOAXMNBBGAIJCT-KRWDZBQOSA-N
Smiles CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)c5cccs5
InChI
InChI=1S/C23H23N3O3S/c1-23(2,3)29-22(28)19-20-17-6-4-10-25(17)21(27)15-12-14(18-7-5-11-30-18)8-9-16(15)26(20)13-24-19/h5,7-9,11-13,17H,4,6,10H2,1-3H3/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23N3O3S
Molecular Weight 421.51
AlogP 4.03
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 92.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor
- - - 12-123 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 12-123 -

Cross References

Resources Reference
ChEMBL CHEMBL2261917
PubChem 76333866
CONTENTS