Beroterkib anhydrous
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
Molecular Identity
Beroterkib anhydrous
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID: 129053037
2D Structure
Properties
C29H31ClFN5O5
Molecular Formula
584.00
Molecular Weight
g/mol
583.1998
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
126
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
9
H-Bond Acceptors
900
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(=O)NC(CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5Isomeric SMILES
SMILES: C[C@H](C(=O)N[C@H](CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5Synonyms(20)
ASTX029ASTX-029Beroterkib anhydrous14FDK6ISC9AT-35029Astx 029AT35029RefChem:1153722095719-92-7ERK1/2 inhibitor 2(alphaR)-6-[5-chloro-2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-alpha-methyl-1-oxo-2H-isoindole-2-acetamide(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide(R)-2-(6-(5-Chloro-2-((tetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)-1-oxoisoindolin-2-yl)-N-((S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)propanamide(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamideberoterkib [INN]
Data from PubChem (NCBI)
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