For research use only. Not for therapeutic Use.
Setidegrasib（Cat No.:I042634）is a selective small molecule inhibitor designed to target the KRAS G12C mutation, a common driver of cancer. KRAS mutations, particularly G12C, are found in various cancers, including non-small cell lung cancer (NSCLC) and colorectal cancer, and are associated with poor prognosis and treatment resistance. Setidegrasib works by irreversibly binding to the mutated KRAS G12C protein, preventing its activation and subsequent downstream signaling, which is crucial for tumor growth. Researchers are exploring its potential in clinical trials to provide targeted therapy for KRAS G12C-mutant cancers, offering hope for more effective treatment options.
| CAS Number | 2821793-99-9 |
| Synonyms | (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide |
| Molecular Formula | C60H65FN12O7S |
| Purity | ≥95% |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1 |
| InChIKey | XXWMEQMGQNHRAF-WFJRNIGCSA-N |
| SMILES | CC1=C(C=C2C(=C1C3=C(C=C4C(=C3OCC5=CC=C(C=C5)C6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O)N=C(N=C4N1C[C@@H]3C[C@H]1CN3)OC1CCOCC1)C1CC1)C=NN2)F |
