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DBCO-β-Glu-PEG12-Exatecan

CAT: 0931-T88256-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88256-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3025107-83-6
Target
Drug-Linker Conjugates for ADC, Topoisomerase
Related Pathways
Antibody-drug Conjugate/ADC Related, DNA Damage/DNA Repair
Bioactivity
Compound 107, known as DBCO-β-Glu-PEG12-Exatecan, serves as a topoisomerase I inhibitor. It is utilized as a Drug-Linker Conjugate for ADC molecule .
Smiles
N(C(OCC1=CC(CNC(CCNC([C@@H](NC(CCCCC(=O)N2C=3C(C#CC=4C(C2)=CC=CC4)=CC=CC3)=O)CNC(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)=O)=O)=O)=C(O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C=C1)=O)[C@@H]6C7=C8C(C=9N(C8)C(=O)C%10=C(C9)[C@](CC)(O)C(=O)OC%10)=NC=%11C7=C(CC6)C(C)=C(F)C%11
Molecular Formula
C92H117FN8O30
Molecular Weight
1833.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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GTR19233958DBCO-β-Glu-PEG12-Exatecan
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HY-D1071-01DBCO-PEG12-TCO
TRC-T302320-25MGTCO-PEG12-DBCO
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