DOXORUBICIN


SMILES COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 5
Molecular weight (Da) 543.2

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
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 4.8 4.8 4.8 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 5.43 5.43 5.43 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 8.26 8.26 8.26 Drug Central
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 8.32 8.32 8.32 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pIC50 4.46 4.46 4.46 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 4.81 4.81 4.81 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 6.2 6.2 6.2 ChEMBL