Cbl-b-IN-3
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
Molecular Identity
Cbl-b-IN-3
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID: 155449671
2D Structure
Properties
C30H34F3N5O
Molecular Formula
537.60
Molecular Weight
g/mol
537.2715
Exact Mass
Da
5.1
XLogP
Above Lipinski threshold
54.3
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
7
H-Bond Acceptors
894
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCCN(C1)CC2=CC3=C(CN(C3=O)C4=CC=CC(=C4)C5(CC(C5)C)C6=NN=CN6C)C(=C2)C(F)(F)FIsomeric SMILES
SMILES: C[C@H]1CCCN(C1)CC2=CC3=C(CN(C3=O)C4=CC=CC(=C4)C5(CC(C5)C)C6=NN=CN6C)C(=C2)C(F)(F)FSynonyms(20)
Cbl-b-IN-32573775-59-2NX-16072-(3-(cis-3-Methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-6-(((S)-3-methylpiperidin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-oneCHEMBL5421689NX16072-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one2-(3-((1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-6-(((S)-3-methylpiperidin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one2-[3-[(1s,3R)-3-Methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)isoindolin-1-oneZ3NCbl-b inhibitor 3NX-1607 free baseY9AV5Y4VQ4orb1686246CHEMBL5597866
Data from PubChem (NCBI)
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