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DBCO-PEG4-VC-PAB-MMAE

CAT: 0931-T39576-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T39576-01Size:100 mg
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CAS Number
2129164-91-4
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
DBCO-PEG4-VC-PAB-MMAE, an ADC linker comprising DBCO-PEG4-VC-PAB coupled with the tubulin polymerization inhibitor MMAE, serves as a key component in the formulation of antibody-drug conjugates (ADCs) . MMAE, a synthetic derivative of dolastatin 10, inhibits tubulin polymerization, acting as a potent mitotic inhibitor.
Smiles
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc23)C(C)C)cc1)C(C)C
Molecular Formula
C88H128N12O19
Molecular Weight
1658.057
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dbco-peg4-VC-pab-mmae
CAS Number2129164-91-4
PubChem CID146673127
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 N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
Molecular FormulaC88H128N12O19
Molecular Weight1658.0
XLogP5.8
Topological Polar Surface Area396
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count19
Rotatable Bond Count51
Heavy Atom Count119
Formal Charge0
Complexity3230
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C88H128N12O19/c1-15-59(8)79(71(113-13)53-75(104)99-44-24-32-70(99)81(114-14)60(9)82(106)92-61(10)80(105)65-27-17-16-18-28-65)97(11)86(110)77(57(4)5)96-85(109)78(58(6)7)98(12)88(112)119-55-62-33-37-67(38-34-62)93-83(107)68(30-23-42-91-87(89)111)94-84(108)76(56(2)3)95-73(102)41-45-115-47-49-117-51-52-118-50-48-116-46-43-90-72(101)39-40-74(103)100-54-66-29-20-19-25-63(66)35-36-64-26-21-22-31-69(64)100/h16-22,25-29,31,33-34,37-38,56-61,68,70-71,76-81,105H,15,23-24,30,32,39-55H2,1-14H3,(H,90,101)(H,92,106)(H,93,107)(H,94,108)(H,95,102)(H,96,109)(H3,89,91,111)/t59-,60+,61+,68-,70-,71+,76-,77-,78-,79-,80+,81+/m0/s1
InChIKey
LJJUBMUNOGZMDD-UDEUCFDSSA-N
Chemical Structure
2D Structure
2D structure of Dbco-peg4-VC-pab-mmae
CAS: 2129164-91-4
CID: 146673127
Formula: C88H128N12O19
MW: 1658.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1658.0
XLogP35.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count19
Rotatable Bond Count51
Exact Mass1656.94186990
Monoisotopic Mass1656.94186990
Topological Polar Surface Area396 Ų
Heavy Atom Count119
Formal Charge0
Complexity3230
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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