Setidegrasib
(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 Identity
Setidegrasib
(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
PubChem CID: 164875418
2D Structure
Properties
C60H65FN12O7S
Molecular Formula
1117.30
Molecular Weight
g/mol
1116.4804
Exact Mass
Da
7.7
XLogP
Above Lipinski threshold
259
TPSA
May have limited oral absorption
5
H-Bond Donors
17
H-Bond Acceptors
2130
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Setidegrasib2821793-99-93NQ4ME292XRefChem:1098491KRAS G12D inhibitor 17(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}oxy)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamidesetidegrasib [INN]Setidegrasib [WHO-DD]orb1982739SCHEMBL26963151SCHEMBL29860092YQF2672A1L66SETIDEGRASIB (ASP-3082)EX-A11454
Data from PubChem (NCBI)
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