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DBCO-PEG4-VC-PAB-MMAE

CAT: 0013-GTR19222293-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222293-01Size:1 mg
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Description
DBCO-PEG4-VC-PAB-MMAE is a cleavable ADC linker-payload conjugate, incorporating the potent antimitotic agent MMAE. This construct is widely utilized in oncology research for developing targeted antibody-drug conjugates, enabling the evaluation of drug efficacy in both cellular and animal models.
CAS Number
2129164-91-4
Smiles
C (CCC (NCCOCCOCCOCCOCCC (N[C@H] (C (N[C@H] (C (NC1=CC=C (COC (N ([C@H] (C (N[C@H] (C (N ([C@H] ([C@@H] (CC (=O) N2[C@] ([C@@H] ([C@H] (C (N[C@@H] ([C@@H] (O) C3=CC=CC=C3) C) =O) C) OC) (CCC2) [H]) OC) [C@H] (CC) C) C) =O) [C@H] (C) C) =O) C (C) C) C) =O) C=C1) =O) CCCNC (N) =O) =O) [C@@H] (C) C) =O) =O) (=O) N4C=5C (C#CC=6C (C4) =CC=CC6) =CC=CC5
Molecular Formula
C88H128N12O19
Molecular Weight
1658.06
Storage Conditions
-20°C
Notes
For research use only.

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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