(13AS)-TERT-BUTYL 7-ETHYNYL-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 KNZNHUNBVIKNJP-INIZCTEOSA-N
Smiles CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)C#C
InChI
InChI=1S/C21H21N3O3/c1-5-13-8-9-15-14(11-13)19(25)23-10-6-7-16(23)18-17(22-12-24(15)18)20(26)27-21(2,3)4/h1,8-9,11-12,16H,6-7,10H2,2-4H3/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N3O3
Molecular Weight 363.41
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 64.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor
- - - 40-308 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 40-308 -

Cross References

Resources Reference
ChEMBL CHEMBL2261920
PubChem 76333867
CONTENTS