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Chemical structure of BMS-688521

GC38893

BMS-688521

Also known as 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylic acid

BMS-688521 is a highly potent, orally active inhibitor of the LFA-1/ICAM interaction, with an IC50 of 2·5 nM in the adhesion assay and an IC50 of 60 nM in the MLR assay

ChemicalCAS893397-44-9MW536.37FormulaC26H19Cl2N5O4
CAS number
893397-44-9
Molecular weight
536.37
Formula
C26H19Cl2N5O4
Solubility
Soluble in DMSO
InChIKey
LILGMDXLRPEBNH-HFZDXXHNSA-N
Catalogue number
GC38893
Brand
GLPBIO
Computed properties PubChem CID 11699447 · XLogP 3.8 · TPSA 118 Ų · H-bond donors 1
XLogP
3.8
TPSA
118 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
37

SMILES CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)C4=NC=C(C=C4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl

Computed descriptors from PubChem (CID 11699447), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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