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Chemical structure of BMS-1166 (PD-1/PD-L1-IN1)

GC31753

BMS-1166 (PD-1/PD-L1-IN1)

Also known as (2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

BMS-1166 (PD-1/PD-L1-IN1) is a potent PD-1/PD-L1 immune checkpoint inhibitor

ChemicalCAS1818314-88-3MW641.11FormulaC36H33ClN2O7
CAS number
1818314-88-3
Molecular weight
641.11
Formula
C36H33ClN2O7
Solubility
DMSO : 125 mg/mL (194·97 mM)
InChIKey
QBXVXKRWOVBUDB-GRKNLSHJSA-N
Catalogue number
GC31753
Brand
GLPBIO
Computed properties PubChem CID 118434635 · XLogP 3.6 · TPSA 121 Ų · H-bond donors 2
XLogP
3.6
TPSA
121 Ų
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
10
Heavy atoms
46

SMILES CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6C[C@@H](C[C@@H]6C(=O)O)O)Cl

Computed descriptors from PubChem (CID 118434635), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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