etrasimod


SMILES OC(=O)C[C@H]1CCc2c1[nH]c1c2cc(cc1)OCc1ccc(c(c1)C(F)(F)F)C1CCCC1
InChIKey MVGWUTBTXDYMND-QGZVFWFLSA-N

Chemical properties

Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 457.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
S1P1 S1PR1 Human Lysophospholipid (S1P) A pEC50 8.725000000000001 8.73 8.73 Guide to Pharmacology
S1P4 S1PR4 Human Lysophospholipid (S1P) A pEC50 6.83 6.83 6.83 Guide to Pharmacology
S1P5 S1PR5 Human Lysophospholipid (S1P) A pEC50 7.61 7.61 7.61 Guide to Pharmacology
S1P1 W5VNF7 Dog Lysophospholipid (S1P) A pEC50 9.47 9.47 9.47 ChEMBL
S1P1 H9EUW9 Rhesus macaque Lysophospholipid (S1P) A pEC50 9.49 9.49 9.49 ChEMBL
S1P1 S1PR1 Mouse Lysophospholipid (S1P) A pEC50 9.36 9.36 9.36 ChEMBL
A3 AA3R Human Adenosine A pIC50 5.48 5.48 5.48 ChEMBL
S1P1 S1PR1 Human Lysophospholipid (S1P) A pEC50 8.21 9.3 10.4 ChEMBL
S1P1 S1PR1 Human Lysophospholipid (S1P) A pIC50 8.73 8.73 8.73 ChEMBL
S1P4 S1PR4 Human Lysophospholipid (S1P) A pEC50 6.83 6.83 6.83 ChEMBL
S1P5 S1PR5 Human Lysophospholipid (S1P) A pEC50 7.61 7.61 7.61 ChEMBL
S1P1 S1PR1 Rat Lysophospholipid (S1P) A pEC50 9.49 9.49 9.49 ChEMBL