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BCN-HS-PEG2-bis (PNP)

CAT: 0804-HY-158199Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-158199Size:1 Each
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Description
BCN-HS-PEG2-bis (PNP) (Compound 62) is a p-nitrophenyl-containing ADC linker that can be used to further couple ADC cytotoxins with peptide linkers. BCN-HS-PEG2-bis (PNP) can conjugate with vc-PABC-MMAE to form Drug-Linker Conjugates for ADC[1].
CAS Number
2126749-95-7
UNSPSC
12352005
Target
ADC Linker
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bcn-hs-peg2-bis-pnp.html
Smiles
O=[N+]([O-])C(C=C1)=CC=C1OC(OCCN(CCOC(OC2=CC=C(C=C2)[N+]([O-])=O)=O)C(OCCOCCNS(NC(OC[C@H]3[C@]4([H])[C@@]3([H])CCC#CCC4)=O)(=O)=O)=O)=O
Molecular Formula
C34H39N5O17S
Molecular Weight
821.76
References & Citations
[1]Sander Sebastiaan Van Berkel, et al. Antibody-conjugates with improved therapeutic index for targeting cd30 tumours and method for improving therapeutic index of antibody-conjugates. Patent. WO2017137458.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BCN-HS-PEG2-bis(PNP)
CAS Number2126749-95-7
PubChem CID155618629
IUPAC Name2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl-[2-(4-nitrophenoxy)carbonyloxyethyl]amino]ethyl (4-nitrophenyl) carbonate
Molecular FormulaC34H39N5O17S
Molecular Weight821.8
XLogP4.7
Topological Polar Surface Area294
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count18
Rotatable Bond Count24
Heavy Atom Count57
Formal Charge0
Complexity1480
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NS(=O)(=O)NCCOCCOC(=O)N(CCOC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])CCOC(=O)OC4=CC=C(C=C4)[N+](=O)[O-])CCC#C1
InChI
InChI=1S/C34H39N5O17S/c40-31(54-23-30-28-5-3-1-2-4-6-29(28)30)36-57(48,49)35-15-18-50-21-22-51-32(41)37(16-19-52-33(42)55-26-11-7-24(8-12-26)38(44)45)17-20-53-34(43)56-27-13-9-25(10-14-27)39(46)47/h7-14,28-30,35H,3-6,15-23H2,(H,36,40)/t28-,29+,30?
InChIKey
CQKPJENDWWPFEO-BWMKXQIXSA-N
Chemical Structure
2D Structure
2D structure of BCN-HS-PEG2-bis(PNP)
CAS: 2126749-95-7
CID: 155618629
Formula: C34H39N5O17S
MW: 821.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight821.8
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count18
Rotatable Bond Count24
Exact Mass821.20616597
Monoisotopic Mass821.20616597
Topological Polar Surface Area294 Ų
Heavy Atom Count57
Formal Charge0
Complexity1480
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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