Synonyms
Status
Molecule Category Free-form
UNII 430K3SOZ7G
EPA CompTox DTXSID9045687

Structure

InChI Key WAOQONBSWFLFPE-VIFPVBQESA-N
Smiles CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChI
InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20Cl2N2O3
Molecular Weight 347.24
AlogP 2.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 61.8
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 1.3-104.2 1.1-7.1 1.1-32.8 89.28-95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.82-104.2 7.1 1.21-13.4 89.28-95
Macaca nemestrina
- - - 5.1-8.7 -
Rattus norvegicus
- - - 1.1-32.8 -

Related Entries

Cross References

Resources Reference
ChEBI 92070
ChEMBL CHEMBL8809
DrugBank DB12518
FDA SRS 430K3SOZ7G
Guide to Pharmacology 94
PubChem 3033769
SureChEMBL SCHEMBL116054
ZINC ZINC000025757754