(13AS)-TERT-BUTYL 9-OXO-7-PHENYL-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 LUDMNXOOXWWZDU-FQEVSTJZSA-N
Smiles CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(ccc24)c5ccccc5
InChI
InChI=1S/C25H25N3O3/c1-25(2,3)31-24(30)21-22-20-10-7-13-27(20)23(29)18-14-17(16-8-5-4-6-9-16)11-12-19(18)28(22)15-26-21/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25N3O3
Molecular Weight 415.48
AlogP 4.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 64.43
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
- - - 13-129 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 13-129 -

Cross References

Resources Reference
ChEMBL CHEMBL2261916
PubChem 76315713
CONTENTS