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BMS-587101

CAT: 0931-T30533-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T30533-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
509083-77-6
Target
Others, Integrin
Related Pathways
Cytoskeletal Signaling, Others
Bioactivity
BMS-587101 is a small molecule antagonist of LFA-1, which can reduce inflammation and joint destruction in the mouse model of arthritis.
Smiles
O=C1[C@@]2([C@@H](CN(CC3=CC(C(O)=O)=CS3)C2)C4=CC=C(C#N)C=C4)N(C)C(=O)N1C5=CC(Cl)=CC(Cl)=C5
Molecular Formula
C26H20Cl2N4O4S
Molecular Weight
555.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bms-587101
CAS Number509083-77-6
PubChem CID11635371
IUPAC Name5-[[(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
Molecular FormulaC26H20Cl2N4O4S
Molecular Weight555.4
XLogP1.7
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity975
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
InChI
InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
InChIKey
NXNKJLOEGWSJGI-BKMJKUGQSA-N
Chemical Structure
2D Structure
2D structure of Bms-587101
CAS: 509083-77-6
CID: 11635371
Formula: C26H20Cl2N4O4S
MW: 555.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.4
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass554.0582317
Monoisotopic Mass554.0582317
Topological Polar Surface Area133 Ų
Heavy Atom Count37
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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