Structure

InChI Key FWMLYVACGDQRFU-MBHUSPCXSA-N
Smile C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/C19H25NO.C4H6O6/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19;5-1(3(7)8)2(6)4(9)10/h2,6-7,13,16,18,21H,1,3-5,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+,19+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H31NO7
Molecular Weight 433.5
AlogP 3.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.47
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
PARTIAL AGONIST Kappa opioid receptor partial agonist PubMed Wikipedia

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2062276
FDA SRS U0VSF7HTN0
Guide to Pharmacology 7209
KEGG C07069
PubChem 5464111
SureChEMBL SCHEMBL209270
ZINC ZINC03875992