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BMS-200

CAT: 1410-M12559-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M12559-03Size:50 mg
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Description
A potent PD-1/PD-L1 interaction inhibitor with IC50 of 80 nM in a homogenous time-resolved fluorescence binding assay.
CAS Number
1675203-82-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
499.511
Molecular Formula
C27H27F2NO6
Notes
Research use only, not for human use.
Receptor
PD-1/PD-L1

Chemical Information

(S)-4-((4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-2,5-difluorobenzyl)amino)-3-hydroxybutanoic acid
CAS Number1675203-82-3
PubChem CID117941887
IUPAC Name(3S)-4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]-3-hydroxybutanoic acid
Molecular FormulaC27H27F2NO6
Molecular Weight499.5
XLogP1.3
Topological Polar Surface Area97.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity701
SMILES
CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)F)CNC[C@H](CC(=O)O)O)F
InChI
InChI=1S/C27H27F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,20,30-31H,7-8,11,13-15H2,1H3,(H,32,33)/t20-/m0/s1
InChIKey
UUBRFEROHJGRBO-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-((4-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylbenzyl)oxy)-2,5-difluorobenzyl)amino)-3-hydroxybutanoic acid
CAS: 1675203-82-3
CID: 117941887
Formula: C27H27F2NO6
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass499.18064391
Monoisotopic Mass499.18064391
Topological Polar Surface Area97.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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