Bms-587101

HCID 11635371

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Basic information

CAS: 509083-77-6
Standard SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Molecular formula: C26H20Cl2N4O4S
Average molar mass: 555.4 g/mol
Monoisotopic mass: 554.0582317

Names & identifiers

Preferred name: Bms-587101
IUPAC: 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
English name: BMS587101
Molecular formula: C26H20Cl2N4O4S
Molecular weight: 555.43

Names & synonyms

BMS-587101509083-77-65V7E4UQL93BMS587101RefChem:120730BMS 587101UNII-5V7E4UQL93CHEMBL2145295-[(5s,9r)-9-(4-Cyanophenyl)-3-(3,5-Dichlorophenyl)-1-Methyl-2,4-Dioxo-1,3,7-Triazaspiro [4.4]non-7-Yl]methyl]-3-Thiophenecarboxylicacid5-[[(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 acid2ica5-(((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

Show more names

BMS 587101,BMS5871013-Thiophenecarboxylic acid, 5-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]methyl]-

509080-74-4orb1698076SCHEMBL3838184NXNKJLOEGWSJGI-BKMJKUGQSA-NBDBM50199033AKOS015994592HE-00012IC

Database identifiers

CAS: 509083-77-6
PubChem CID: 11635371
ChEMBL: CHEMBL214529
UNII: 5V7E4UQL93

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 133 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 37
Formal charge: 0
Complexity: 975

Physicochemical properties

Melting point: 209 · 209-230 °C
Boiling point: 748.4 · 748.4±70.0 °C(Predicted)
Density: 1.6 · 1.60±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: 260 mg/mL · DMSO : 260 mg/mL (468.11 mM; Need ultrasonic)
pka: 3.87 · 3.87±0.10(Predicted)
form: Solid
color: Off-white to light yellow
FDA UNII: 5 V7E4UQL93 · 5V7E4UQL93

Chemistry & industry

Applications

UsesBMS-587101 is a potent and orally active antagonist of leukocyte function associated antigen-1 (LFA-1). BMS-587101 has anti-inflammatory effects and can be used for rheumatoid arthritis research[1][2].