Setidegrasib (CHEM137711)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-15 18:17:24 UTC | ||||||||
| Update Date | 2026-05-14 20:49:22 UTC | ||||||||
| Accession Number | CHEM137711 | ||||||||
| Identification | |||||||||
| Common Name | Setidegrasib | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C60H65FN12O7S | ||||||||
| Average Molecular Mass | 1117.320 g/mol | ||||||||
| Monoisotopic Mass | 1116.480 g/mol | ||||||||
| CAS Registry Number | 2821793-99-9 | ||||||||
| IUPAC Name | Not Available | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | [H][C@]12CN(C3=C4C=C(C5CC5)C(=C(OCC5=CC=C(C=C5)C5=CN(N=N5)[C@@H](C(C)C)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)C5=CC=C(C=C5)C5=C(C)N=CS5)C4=NC(OC4CCOCC4)=N3)C3=C4C=NNC4=CC(F)=C3C)[C@]([H])(CN1)C2 | ||||||||
| InChI Identifier | 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+/m1/s1 | ||||||||
| InChI Key | XXWMEQMGQNHRAF-WFJRNIGCSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
