Synonyms
Status
Molecule Category Free-form
ATC R03AC13
UNII 5ZZ84GCW8B

Structure

InChI Key BPZSYCZIITTYBL-UHFFFAOYSA-N
Smiles COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
InChI
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N2O4
Molecular Weight 344.41
AlogP 2.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 90.82
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
0.3162-1.585 0.4-1.4 - - -
Homo sapiens
0.19-86 - 2.512 2.6-319 -

Related Entries

Cross References

Resources Reference
ChEBI 63082
ChEMBL CHEMBL1256786
DrugBank DB00983
DrugCentral 1239
FDA SRS 5ZZ84GCW8B
Human Metabolome Database HMDB0015118
Guide to Pharmacology 3465
KEGG C07805
PharmGKB PA134687907
SureChEMBL SCHEMBL349579