A-545


SMILES CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC
InChIKey OAEWNSKRLBVVBV-OBTVHEKISA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 15
Molecular weight (Da) 532.4

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2B ADA2B Human Adrenoceptors A pKi 5.33 5.35 5.38 ChEMBL
ETA EDNRA Human Endothelin A pKi 4.89 4.89 4.89 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 5.2 5.23 5.24 ChEMBL
D4 DRD4 Human Dopamine A pKi 8.26 8.26 8.26 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.19 5.21 5.24 ChEMBL
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 6.72 6.72 6.72 ChEMBL
κ OPRK Human Opioid A pKi 5.55 5.55 5.55 ChEMBL
μ OPRM Human Opioid A pKi 5.56 5.56 5.56 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database