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Chemical structure of PD-1/PD-L1-IN-29

GC69676

PD-1/PD-L1-IN-29

Also known as (2S)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylphenyl)-1,3-dioxoisoindol-5-yl]methylamino]propanoic acid

PD-1/PD-L1-IN-29 (S4-1) is an effective PD-1/PD-L1 inhibitor with an IC50 value of 6·1 nM· PD-1/PD-L1-IN-29 can bind to PD-L1 and disrupt the interaction between PD-1 and PD-L1, inducing dimerization and internalization of PD-L1, improving its localization in the endoplasmic reticulum, and promoting entry into the endoplasmic reticulum· PD- 1/PD-LI-IN -29 has anti-cancer activity

ChemicalCAS2665734-13-2MW460.48FormulaC26H24N2O6
CAS number
2665734-13-2
Molecular weight
460.48
Formula
C26H24N2O6
Solubility
DMSO ： 5·5 mg/mL (11·94 mM; ultrasonic and warming and heat to 60°C)
InChIKey
CUQPAAUFONWYPW-NRFANRHFSA-N
Catalogue number
GC69676
Brand
GLPBIO
Computed properties PubChem CID 166642489 · XLogP 0.5 · TPSA 116 Ų · H-bond donors 3
XLogP
0.5
TPSA
116 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
34

SMILES CC1=C(C=CC=C1N2C(=O)C3=C(C2=O)C=C(C(=C3)CN[C@@H](CO)C(=O)O)OC)C4=CC=CC=C4

Computed descriptors from PubChem (CID 166642489), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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