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Cys-MC-GGFG-Dxd

CAT: 0931-T207455-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T207455-01Size:10 mg
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CAS Number
3025787-83-8
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Cys-MC-GGFG-Dxd is a conjugate of Cys and Deruxtecan. It serves as a linker-toxin structural unit in an antibody-drug conjugate (ADC) for attaching an antibody Cys residue to a cytotoxic drug. Cys-MC-GGFG-Dxd is applicable in cancer research.
Smiles
N(C(COCNC(CNC([C@H](CC1=CC=CC=C1)NC(CNC(CNC(CCCCCN2C(=O)C(SC[C@@H](C(O)=O)N)CC2=O)=O)=O)=O)=O)=O)=O)[C@@H]3C4=C5C(C=6N(C5)C(=O)C7=C(C6)[C@](CC)(O)C(=O)OC7)=NC=8C4=C(CC3)C(C)=C(F)C8
Molecular Formula
C55H63FN10O15S
Molecular Weight
1155.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cys-MC-GGFG-Dxd
CAS Number3025787-83-8
PubChem CID137528300
IUPAC Name(2R)-2-amino-3-[1-[6-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
Molecular FormulaC55H63FN10O15S
Molecular Weight1155.2
XLogP-3.2
Topological Polar Surface Area390
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Heavy Atom Count82
Formal Charge0
Complexity2570
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)CC(C8=O)SC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C55H63FN10O15S/c1-3-55(79)33-17-39-49-31(23-66(39)51(74)32(33)24-81-54(55)78)48-36(14-13-30-28(2)34(56)18-37(64-49)47(30)48)62-45(71)25-80-27-61-43(69)21-60-50(73)38(16-29-10-6-4-7-11-29)63-44(70)22-59-42(68)20-58-41(67)12-8-5-9-15-65-46(72)19-40(52(65)75)82-26-35(57)53(76)77/h4,6-7,10-11,17-18,35-36,38,40,79H,3,5,8-9,12-16,19-27,57H2,1-2H3,(H,58,67)(H,59,68)(H,60,73)(H,61,69)(H,62,71)(H,63,70)(H,76,77)/t35-,36-,38-,40?,55-/m0/s1
InChIKey
SUDGQFVFAXYWHD-JAGBNQBDSA-N
Chemical Structure
2D Structure
2D structure of Cys-MC-GGFG-Dxd
CAS: 3025787-83-8
CID: 137528300
Formula: C55H63FN10O15S
MW: 1155.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1155.2
XLogP3-3.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Exact Mass1154.41791068
Monoisotopic Mass1154.41791068
Topological Polar Surface Area390 Ų
Heavy Atom Count82
Formal Charge0
Complexity2570
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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