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BMS-1166

CAT: 1568-C13725-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C13725-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1818314-88-3
SKU
C13725-5mg
Target
PD-1/PD-L1
Applications
Apoptosis
Smiles
CC1=C (C=CC=C1C2=CC3=C (C=C2) OCCO3) COC4=C (C=C (C (=C4) OCC5=CC (=CC=C5) C#N) CN6CC (CC6C (=O) O) O) Cl
Molecular Formula
C36H33ClN2O7
Additionnal Information
BMS-1166 is a novel and potent small molecule inhibitor of the PD-1/PD-L1 interaction with an IC50 of 1.4 nM.
Storage Conditions
3 years -20°C powder

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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