| CAS Number | 1260075-17-9 |
| Catalog Number | AG009CJP |
| Chemical Name | PKR-IN-1 |
| IUPAC Name | N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide |
| InChI | InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 |
| InChI Key | XAYGBKHKBBXDAK-UHFFFAOYSA-N |
| MDL Number | MFCD26936342 |
| Molecular Formula | C24H26N4O3S |
| Molecular Weight | 450.5532 |
| SMILES | C1(CC1)CN1CCN(CC1)C(=O)C1=CC=C(C=C1)NS(=O)(=O)C=1C=CC=C2C=CC=NC12 |
| UNII | 2WTV10SIKH |
| Synonyms | AG-348,
N-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide,
Mitapivat,
PKR-IN-1,
1260075-17-9,
UNII-2WTV10SIKH,
2WTV10SIKH,
n-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide,
SCHEMBL2702716,
BCP19727,
EX-A2626,
AKOS030526365,
PKR-IN-1; PKM2 activator 1020,
ZINC140430983,
CS-3895,
NCGC00386704-01,
HY-12689,
PKR-IN-1;PKM2 activator 1020;N-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide,
|
| Complexity | 750 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 450.173g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 450.557g/mol |
| Monoisotopic Mass | 450.173g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 91A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number