Adagrasib
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Molecular Identity
Adagrasib
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID: 138611145
Adagrasib (MRTX849) is an oral, small-molecule KRAS inhibitor developed by Mirati Therapeutics. KRAS mutations are highly common in cancer and account for approximately 85% of all RAS family mutations.
2D Structure
Properties
C32H35ClFN7O2
Molecular Formula
604.10
Molecular Weight
g/mol
603.2525
Exact Mass
Da
5
XLogP
Above Lipinski threshold
88.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
9
H-Bond Acceptors
1060
Complexity
SMILES
Canonical SMILES
SMILES: CN1CCCC1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN(C(C6)CC#N)C(=O)C(=C)FIsomeric SMILES
SMILES: CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)FSynonyms(20)
AdagrasibMRTX8492326521-71-3MRTX-849KRAZATIKras G12C inhibitor MRTX8498EOO6HQF8Y2-Piperazineacetonitrile, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2S)-DTXSID8013367592-Piperazineacetonitrile, 4-(7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(((2S)-1-methyl-2-pyrrolidinyl)methoxy)pyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2S)-RefChem:56312MRTX 849DTXCID001767019((2S)-4-(7-(8-CHLORONAPHTHALEN-1-YL)-2-(((2S)-1-METHYLPYRROLIDIN-2-YL)METHOXY)-5,6,7,8-TETRAHYDROPYRIDO(3,4-D)PYRIMIDIN-4-YL)-1-(2-FLUOROPROP2-ENOYL)PIPERAZIN-2-YL)ACETONITRILE2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Data from PubChem (NCBI)
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Trials and conditions connected to Adagrasib
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