siponimod
SMILES | CCc1cc(ccc1CN1CC(C1)C(=O)O)/C(=N/OCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)/C |
InChIKey | KIHYPELVXPAIDH-HNSNBQBZSA-N |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 1 |
Rotatable bonds | 9 |
Molecular weight (Da) | 516.3 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | Yes |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A1 | AA1R | Rat | Adenosine | A | pKi | 3.98 | 3.98 | 3.98 | ChEMBL |
A1 | AA1R | Rat | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
A1 | AA1R | Bovine | Adenosine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 7.95 | 7.95 | 7.95 | ChEMBL |