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BMS-1166

CAT: 0013-GTR19170068-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19170068-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BMS-1166 is a small molecule inhibitor that potently disrupts the PD-1/PD-L1 immune checkpoint pathway. It is widely used in immuno-oncology research to study T-cell reactivation and has demonstrated activity in both cellular assays and in vivo tumor models.
CAS Number
1818314-88-3
Product Name Alternative
Cell, checkpoint, dimerization, activation, BMS 1166, BMS1166, BMS-1166, interaction, PD1, PD-1, PD1/PDL1, PD-1/PD-L1, immune, inhibit, Inhibitor, PDL1, PD-L1
Field of Research
Cell Biology, Immunology & Inflammation
Purity
99.14% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (6.24 mM) ; DMSO:125 mg/mL (194.97 mM)
Smiles
Cc1c (COc2cc (OCc3cccc (c3) C#N) c (CN3C[C@H] (O) C[C@@H]3C (O) =O) cc2Cl) cccc1-c1ccc2OCCOc2c1
Molecular Formula
C36H33ClN2O7
Molecular Weight
641.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CAS Number1818314-88-3
PubChem CID118434635
IUPAC Name(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
Molecular FormulaC36H33ClN2O7
Molecular Weight641.1
XLogP3.6
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1060
SMILES
CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6C[C@@H](C[C@@H]6C(=O)O)O)Cl
InChI
InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m1/s1
InChIKey
QBXVXKRWOVBUDB-GRKNLSHJSA-N
Chemical Structure
2D Structure
2D structure of (2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CAS: 1818314-88-3
CID: 118434635
Formula: C36H33ClN2O7
MW: 641.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight641.1
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass640.1976291
Monoisotopic Mass640.1976291
Topological Polar Surface Area121 Ų
Heavy Atom Count46
Formal Charge0
Complexity1060
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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Alternative Products

CatalogName
BA6141-5BMS-1166
562218BMS-1166 HCl
A13129-50BMS-1166 50mg
HY-102011A-01BMS-1166 (hydrochloride)
MBS3603361-01BMS-1166 hydrochloride
A13129-200BMS-1166 200mg
A13129-100BMS-1166 100mg
A13129-25BMS-1166 25mg
A13129-1BMS-1166 1mg

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