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DBCO-β-Glu-PEG12-Exatecan

CAT: 0804-HY-160788-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160788-01Size:1 mg
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Description
DBCO-β-Glu-PEG12-Exatecan (Compound 107) is an inhibitor for topoisomerase I. DBCO-β-Glu-PEG12-Exatecan can be used as a Drug-Linker Conjugate for ADC molecule[1].
CAS Number
3025107-83-6
UNSPSC
12352005
Target
Drug-Linker Conjugates for ADC; Topoisomerase
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related; Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dbco-β-glu-peg12-exatecan.html
Purity
98.63
Solubility
DMSO : 5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OCC(C=C1)=CC(CNC(CCNC([C@H](CNC(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)NC(CCCCC(N2C3=CC=CC=C3C#CC4=CC=CC=C4C2)=O)=O)=O)=O)=C1O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]([C@H]5O)C(O)=O)N[C@@H]6C(C7=C8CC6)=C(CN9C%10=CC([C@@]%11(O)CC)=C(COC%11=O)C9=O)C%10=NC7=CC(F)=C8C
Molecular Formula
C92H117FN8O30
Molecular Weight
1833.95
References & Citations
[1]BAJJURI K, et al., β-GLUCURONIDE LINKER-PAYLOADS, PROTEIN CONJUGATES THEREOF, AND METHODS THEREOF. WO2024006272.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Camptothecins

Chemical Information

DBCO-|A-Glu-PEG12-Exatecan
CAS Number3025107-83-6
PubChem CID170930075
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC92H117FN8O30
Molecular Weight1833.9
XLogP-0.9
Topological Polar Surface Area482
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count32
Rotatable Bond Count58
Heavy Atom Count131
Formal Charge0
Complexity3770
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC(=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCC(=O)N9CC1=CC=CC=C1C#CC1=CC=CC=C19)O
InChI
InChI=1S/C92H117FN8O30/c1-4-92(115)67-50-73-81-65(55-101(73)87(110)66(67)57-128-90(92)113)80-69(21-20-64-58(2)68(93)51-70(98-81)79(64)80)99-91(114)129-56-59-17-22-74(130-89-84(108)82(106)83(107)85(131-89)88(111)112)63(49-59)52-95-75(102)23-25-94-86(109)71(97-77(104)15-9-10-16-78(105)100-54-62-13-6-5-11-60(62)18-19-61-12-7-8-14-72(61)100)53-96-76(103)24-26-117-29-30-119-33-34-121-37-38-123-41-42-125-45-46-127-48-47-126-44-43-124-40-39-122-36-35-120-32-31-118-28-27-116-3/h5-8,11-14,17,22,49-51,69,71,82-85,89,106-108,115H,4,9-10,15-16,20-21,23-48,52-57H2,1-3H3,(H,94,109)(H,95,102)(H,96,103)(H,97,104)(H,99,114)(H,111,112)/t69-,71-,82-,83-,84+,85-,89+,92-/m0/s1
InChIKey
WWVQLPZJPOMAJT-NXBCNAOVSA-N
Chemical Structure
2D Structure
2D structure of DBCO-|A-Glu-PEG12-Exatecan
CAS: 3025107-83-6
CID: 170930075
Formula: C92H117FN8O30
MW: 1833.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1833.9
XLogP3-0.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count32
Rotatable Bond Count58
Exact Mass1832.78596251
Monoisotopic Mass1832.78596251
Topological Polar Surface Area482 Ų
Heavy Atom Count131
Formal Charge0
Complexity3770
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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