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BMS-1001

CAT: 1410-M13359-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1410-M13359-03Size:10 mg
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Description
A potent PD-1/PD-L1 interaction inhibitor with IC50 of 2.25 nM in a homogenous time-resolved fluorescence binding assay.
CAS Number
2113650-03-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
631.122
Molecular Formula
C35H35ClN2O7
Notes
Research use only, not for human use.
Receptor
PD-1/PD-L1

Chemical Information

(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
CAS Number2113650-03-4
PubChem CID131839624
IUPAC Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
Molecular FormulaC35H34N2O7
Molecular Weight594.7
XLogP2.7
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count44
Formal Charge0
Complexity957
SMILES
CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CN[C@H](CO)C(=O)O
InChI
InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
InChIKey
UWNXGZKSIKQKAH-SSEXGKCCSA-N
Chemical Structure
2D Structure
2D structure of (2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
CAS: 2113650-03-4
CID: 131839624
Formula: C35H34N2O7
MW: 594.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.7
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass594.23660143
Monoisotopic Mass594.23660143
Topological Polar Surface Area130 Ų
Heavy Atom Count44
Formal Charge0
Complexity957
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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A22061-5BMS-1001 5mg

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