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 |
Endogenous/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 |