Jab-3068
1-[4-[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanone
Molecular Identity
Jab-3068
1-[4-[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanone
PubChem CID: 132222602
2D Structure
Properties
C22H26F2N6O2S
Molecular Formula
476.50
Molecular Weight
g/mol
476.1806
Exact Mass
Da
1.2
XLogP
Drug-like (Lipinski: < 5)
136
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
10
H-Bond Acceptors
740
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)N1CC(C2=C1C=CC=C2SC3=NC=C(N=C3N)N4CCC5(CC4)COCC5N)(F)FIsomeric SMILES
SMILES: CC(=O)N1CC(C2=C1C=CC=C2SC3=NC=C(N=C3N)N4CCC5(CC4)COC[C@H]5N)(F)FSynonyms(20)
JAB-3068ETHANONE, 1-(4-((3-AMINO-5-((4S)-4-AMINO-2-OXA-8-AZASPIRO(4.5)DEC-8-YL)-2-PYRAZINYL)THIO)-3,3-DIFLUORO-2,3-DIHYDRO-1H-INDOL-1-YL)-Ethanone, 1-[4-[[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]dec-8-yl]-2-pyrazinyl]thio]-3,3-difluoro-2,3-dihydro-1H-indol-1-yl]-RefChem:150271SHP2 Inhibitor JAB-3068JAB-3068 [WHO-DD]2169223-48-5SHP2-IN-6JAB3068(S)-1-(4-((3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl)thio)-3,3-difluoroindolin-1-yl)ethan-1-oneJab 30681-[4-[3-Amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanoneorb1691167orb2900937CHEMBL5095185
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Jab-3068
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