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Val-Ala-PAB-MMAE

CAT: 0013-GTR19231359-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231359-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Val-Ala-PAB-MMAE is a cathepsin B-cleavable ADC linker-payload conjugate. Upon intracellular cleavage, it releases the cytotoxic agent MMAE to disrupt microtubule assembly, inducing apoptosis in targeted cells. This construct is widely used in ADC research for evaluating antitumor efficacy in both in vitro and in vivo models.
CAS Number
1912408-92-4
Product Name Alternative
DrugLinkerConjugatesforADC, DrugLinker Conjugates for ADC
Field of Research
Signal Transduction
Purity
99.02% (May vary between batches)
Solubility
DMSO:80 mg/mL (77.12 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:3.3 mg/mL (3.18 mM)
Smiles
[C@H] ([C@H] (C (N[C@@H] ([C@@H] (O) C1=CC=CC=C1) C) =O) C) (OC) [C@]2 (N (C (C[C@H] ([C@@H] (N (C ([C@@H] (NC ([C@@H] (N (C (OCC3=CC=C (NC ([C@@H] (NC ([C@H] (C (C) C) N) =O) C) =O) C=C3) =O) C) C (C) C) =O) [C@@H] (C) C) =O) C) [C@H] (CC) C) OC) =O) CCC2) [H]
Molecular Formula
C55H88N8O11
Molecular Weight
1037.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Val-Ala-PAB-MMAE
CAS Number1912408-92-4
PubChem CID130364135
IUPAC Name[4-[[(2S)-2-[[(2S)-2-amino-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 FormulaC55H88N8O11
Molecular Weight1037.3
XLogP5.3
Topological Polar Surface Area251
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Heavy Atom Count74
Formal Charge0
Complexity1810
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)N
InChI
InChI=1S/C55H88N8O11/c1-16-34(8)47(42(72-14)29-43(64)63-28-20-23-41(63)49(73-15)35(9)50(66)57-36(10)48(65)39-21-18-17-19-22-39)61(12)54(70)45(32(4)5)60-53(69)46(33(6)7)62(13)55(71)74-30-38-24-26-40(27-25-38)59-51(67)37(11)58-52(68)44(56)31(2)3/h17-19,21-22,24-27,31-37,41-42,44-49,65H,16,20,23,28-30,56H2,1-15H3,(H,57,66)(H,58,68)(H,59,67)(H,60,69)/t34-,35+,36+,37-,41-,42+,44-,45-,46-,47-,48+,49+/m0/s1
InChIKey
MTXKKTCVANNYBH-AXWSPWQFSA-N
Chemical Structure
2D Structure
2D structure of Val-Ala-PAB-MMAE
CAS: 1912408-92-4
CID: 130364135
Formula: C55H88N8O11
MW: 1037.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1037.3
XLogP35.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Exact Mass1036.65725565
Monoisotopic Mass1036.65725565
Topological Polar Surface Area251 Ų
Heavy Atom Count74
Formal Charge0
Complexity1810
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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