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Chemical structure of BMS-587101

GC62872

BMS-587101

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

BMS-587101 is a potent and orally active antagonist of leukocyte function associated antigen-1 (LFA-1)

ChemicalCAS509083-77-6MW555.43FormulaC26H20Cl2N4O4S
CAS number
509083-77-6
Molecular weight
555.43
Formula
C26H20Cl2N4O4S
Solubility
DMSO ： 260 mg/mL (468·11 mM; Need ultrasonic)
InChIKey
NXNKJLOEGWSJGI-BKMJKUGQSA-N
Catalogue number
GC62872
Brand
GLPBIO
Computed properties PubChem CID 11635371 · XLogP 1.7 · TPSA 133 Ų · H-bond donors 1
XLogP
1.7
TPSA
133 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
37

SMILES CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl

Computed descriptors from PubChem (CID 11635371), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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