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Chemical structure of BMS-1166-N-piperidine-CO-N-piperazine dihydrochloride

GC68777

BMS-1166-N-piperidine-CO-N-piperazine dihydrochloride

Also known as 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride

BMS-1166-N-piperidine-CO-N-piperazine dihydrochloride contains the target protein PD-1/PD-L1 ligand and a PROTAC linker· It can be used to synthesize PROTAC PD-1/PD-L1 degrader-1, which inhibits the interaction between PD-1/PD-L1 with an IC50 value of 39·2 nM

ChemicalCAS2691796-83-3MW780.18FormulaC41H45Cl3N4O5
CAS number
2691796-83-3
Molecular weight
780.18
Formula
C41H45Cl3N4O5
InChIKey
GHDAHXKKICFPOZ-UHFFFAOYSA-N
Catalogue number
GC68777
Brand
GLPBIO
Computed properties PubChem CID 162646773 · TPSA 96.3 Ų · H-bond donors 3 · H-bond acceptors 8
TPSA
96.3 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
10
Heavy atoms
53

SMILES CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6CCCCC6C(=O)N7CCNCC7)Cl.Cl.Cl

Computed descriptors from PubChem (CID 162646773), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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