ICOA-13


SMILES COc1ccc2c(n1)c(CCNC(=O)C)cn2CCNC(=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)[O-]
InChIKey UCZXUWQDKMFXCJ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 18
Molecular weight (Da) 888.4

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
MT1 MTR1A Human Melatonin A pKi 4.97 4.97 4.97 Guide to Pharmacology
MT2 MTR1B Human Melatonin A pKi 5.48 5.48 5.48 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database