| CAS Number | 1355612-71-3 |
| Catalog Number | AG009CGP |
| Chemical Name | Aldose reductase-IN-1 |
| IUPAC Name | 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid |
| InChI | InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) |
| InChI Key | YRGPAXAVTDMKDK-UHFFFAOYSA-N |
| MDL Number | MFCD29472264 |
| Molecular Formula | C17H10F3N5O3S |
| Molecular Weight | 421.3532 |
| SMILES | O=C1N(N=C(C2=C1N=CC=N2)CC(=O)O)CC=2SC1=C(N2)C=C(C=C1)C(F)(F)F |
| UNII | E8I3O45DDU |
| Synonyms | Aldose reductase-IN-1,
1355612-71-3,
UNII-E8I3O45DDU,
E8I3O45DDU,
SCHEMBL359604,
ZINC113653985,
CS-5128,
NCGC00484072-01,
HY-18967,
7,8-Dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic acid,
Pyrazino(2,3-d)pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-,
AT-001,
|
| Complexity | 706 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 421.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 421.354g/mol |
| Monoisotopic Mass | 421.046g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number