| CAS Number | 1514888-56-2 |
| Catalog Number | AG01EOMH(AGN-PC-3H46FJ) |
| Chemical Name | S1p receptor agonist 1 |
| IUPAC Name | 1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid |
| InChI | InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29) |
| InChI Key | YBIFMTGYWXNIRZ-UHFFFAOYSA-N |
| MDL Number | MFCD30738002 |
| Molecular Formula | C23H24FN3O3 |
| Molecular Weight | 409.4534 |
| SMILES | FC1=C(CN2CC(C2)C(=O)O)C=CC(=C1)C1=NOC(=N1)C1=CC=C(C=C1)CC(C)C |
| Synonyms | S1p receptor agonist 1,
1514888-56-2,
S1p-receptor-agonist-1,
CHEMBL4097139,
SCHEMBL16591177,
EX-A2486,
ZINC616573607,
CS-6254,
HY-101265,
1-(2-fluoro-4-(5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid,
|
| Complexity | 578 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 409.18g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 409.461g/mol |
| Monoisotopic Mass | 409.18g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 79.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number