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MC-VA-PABC-MMAE

CAT: 0804-HY-147239-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147239-01Size:1 mg
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Description
MC-VA-PABC-MMAE is a agent-linker conjugate for ADC. MC-VA-PABC-MMAE contains the ADCs linker (peptide MC-VA-PABC) and a potent tubulin polymerization inhibitor MMAE[2].
CAS Number
1818864-51-5
UNSPSC
12352203
Target
Drug-Linker Conjugates for ADC
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mc-va-pabc-mmae.html
Purity
99.93
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C[C@@H](C(N[C@H](C)[C@H](C1=CC=CC=C1)O)=O)[C@H]([C@@](CCC2)([H])N2C(C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C([C@H](C(C)C)NC([C@H](C(C)C)N(C)C(OCC(C=C3)=CC=C3NC([C@H](C)NC([C@H](C(C)C)NC(CCCCCN(C4=O)C(C=C4)=O)=O)=O)=O)=O)=O)=O)=O)OC
Molecular Formula
C65H99N9O14
Molecular Weight
1230.53
References & Citations
[1]Wang Y, et al. Development of applicable thiol-linked antibody-drug conjugates with improved stability and therapeutic index. Drug Deliv. 2022 Dec;29 (1) :754-766.|[2]Cazzamalli S, et al. Linker stability influences the anti-tumor activity of acetazolamide-drug conjugates for the therapy of renal cell carcinoma. J Control Release. 2017 Jan 28;246:39-45.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Auristatin

Chemical Information

MC-VA-Pabc-mmae
CAS Number1818864-51-5
PubChem CID164886612
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]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 FormulaC65H99N9O14
Molecular Weight1230.5
XLogP5.8
Topological Polar Surface Area292
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count35
Heavy Atom Count88
Formal Charge0
Complexity2340
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](C)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O
InChI
InChI=1S/C65H99N9O14/c1-16-41(8)57(49(86-14)36-53(78)73-35-23-26-48(73)59(87-15)42(9)60(80)66-43(10)58(79)46-24-19-17-20-25-46)71(12)64(84)55(39(4)5)70-63(83)56(40(6)7)72(13)65(85)88-37-45-28-30-47(31-29-45)68-61(81)44(11)67-62(82)54(38(2)3)69-50(75)27-21-18-22-34-74-51(76)32-33-52(74)77/h17,19-20,24-25,28-33,38-44,48-49,54-59,79H,16,18,21-23,26-27,34-37H2,1-15H3,(H,66,80)(H,67,82)(H,68,81)(H,69,75)(H,70,83)/t41-,42+,43+,44-,48-,49+,54-,55-,56-,57-,58+,59+/m0/s1
InChIKey
IQZWSFIVBFLXDH-RKMHKBIWSA-N
Chemical Structure
2D Structure
2D structure of MC-VA-Pabc-mmae
CAS: 1818864-51-5
CID: 164886612
Formula: C65H99N9O14
MW: 1230.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1230.5
XLogP35.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count35
Exact Mass1229.73114887
Monoisotopic Mass1229.73114887
Topological Polar Surface Area292 Ų
Heavy Atom Count88
Formal Charge0
Complexity2340
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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Alternative Products

CatalogName
BA2641-1MC-VA-PABC-MMAE
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ADC-W-607Anti-ERBB2-Mc-VC-PABC-MMAE ADC
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