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DBCO-PEG4-Val-Cit-PAB-PNP

CAT: 0804-HY-W190913-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W190913-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBCO-PEG4-Val-Cit-PAB-PNP is a cleavable ADC linker. The Val-Cit will specifically be cleaved by Cathepsin B. PNP can be substituted by amine-containing payload. DBCO enable click chemistry with azide molecules.
CAS Number
2226472-28-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
98.28
Smiles
O=C(OC1=CC=C(C=C1)[N+]([O-])=O)OCC(C=C2)=CC=C2NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCOCCOCCOCCOCCNC(CCC(N3C4=CC=CC=C4C#CC5=CC=CC=C5C3)=O)=O)=O)=O)=O
Molecular Formula
C55H66N8O15
Molecular Weight
1079.16
Precautions
H302, H315, H319, H335
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DBCO-PEG4-Val-Cit-PAB-PNP
CAS Number2226472-28-0
PubChem CID141635283
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC55H66N8O15
Molecular Weight1079.2
XLogP3.3
Topological Polar Surface Area310
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Heavy Atom Count78
Formal Charge0
Complexity1980
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
InChI
InChI=1S/C55H66N8O15/c1-38(2)51(53(68)60-46(11-7-26-58-54(56)69)52(67)59-43-17-13-39(14-18-43)37-77-55(70)78-45-21-19-44(20-22-45)63(71)72)61-49(65)25-28-73-30-32-75-34-35-76-33-31-74-29-27-57-48(64)23-24-50(66)62-36-42-10-4-3-8-40(42)15-16-41-9-5-6-12-47(41)62/h3-6,8-10,12-14,17-22,38,46,51H,7,11,23-37H2,1-2H3,(H,57,64)(H,59,67)(H,60,68)(H,61,65)(H3,56,58,69)/t46-,51-/m0/s1
InChIKey
SWICRPUZDLRDGX-YWHGXOANSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG4-Val-Cit-PAB-PNP
CAS: 2226472-28-0
CID: 141635283
Formula: C55H66N8O15
MW: 1079.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1079.2
XLogP33.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Exact Mass1078.46476343
Monoisotopic Mass1078.46476343
Topological Polar Surface Area310 Ų
Heavy Atom Count78
Formal Charge0
Complexity1980
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
TYD-01860-01DBCO-PEG4-Val-Cit-PAB-PNP
BA2647-5DBCO-PEG4-Val-Cit-PAB-MMAF
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BIPG2013-01Azido-PEG4-Val-Cit-PAB-PNP
TRC-D489660-10MGDBCO-PEG4-Val-Cit-PAB-MMAE
GTR19234336-01DBCO-PEG4-Propionic-Val-Cit-PAB
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