Synonyms
Status
Molecule Category Free-form
ATC N06DA02
UNII 8SSC91326P
EPA CompTox DTXSID8048317

Structure

InChI Key ADEBPBSSDYVVLD-UHFFFAOYSA-N
Smiles COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChI
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29NO3
Molecular Weight 379.5
AlogP 4.36
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 4.2-19 - 2.9-2.9 -
Cavia porcellus
- - - 14.6 -
Electrophorus electricus
- 6.7-480 - 4.24-56 0-100
Equus caballus
- 4.6-941 - 640-640 24.71-94.38
Homo sapiens
- 2-930 8 7.2-38 0-98
Mus musculus
- 5.7-84 - - 19-88.99
Rattus norvegicus
- 2-120 - - 9-58
Torpedo californica
- 12-48 - - -

Cross References

Resources Reference
ChEBI 53289
ChEMBL CHEMBL502
DrugBank DB00843
DrugCentral 946
FDA SRS 8SSC91326P
Human Metabolome Database HMDB0005041
Guide to Pharmacology 6599
PharmGKB PA449394
PubChem 3152
SureChEMBL SCHEMBL2149