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Chemical structure of SIAIS178

GC39262

SIAIS178

Also known as N-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

SIAIS178 is a potent and selective BCR-ABL degrader based on PROTAC technology with an IC50 of 24 nM· SIAIS178 causes effective degradation of BCR-ABL protein by recruiting Von Hippel-Lindau (VHL) E3 ubiquitin ligase· SIAIS178 has anticancer activity

ChemicalCAS2376047-73-1MW1012.68FormulaC50H62ClN11O6S2
CAS number
2376047-73-1
Molecular weight
1012.68
Formula
C50H62ClN11O6S2
Solubility
DMSO： 300 mg/mL (296·24 mM)
InChIKey
YGQREOJIRFCRKQ-ZIBKGDFVSA-N
Catalogue number
GC39262
Brand
GLPBIO
Computed properties PubChem CID 139474625 · XLogP 7.5 · TPSA 271 Ų · H-bond donors 5
XLogP
7.5
TPSA
271 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
19
Heavy atoms
70

SMILES CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)C(=O)CCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C

Computed descriptors from PubChem (CID 139474625), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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