MAL-di-EG-Val-Cit-PAB-MMAE is a combination of the effective microtubule inhibitor Monomethyl Auristatin E (MMAE) and the peptide linker MAL-di-EG-Val-Cit-PAB.

Physicochemical Properties

Molecular Formula	C72H112N12O18
Molecular Weight	1433.73
Exact Mass	1432.821
CAS #	2746391-62-6
Related CAS #	MAL-di-EG-Val-Cit-PAB-MMAF
PubChem CID	124201613
Appearance	White to off-white solid powder
Density	1.209±0.06 g/cm3(Predicted)
Boiling Point	1429.7±65.0 °C(Predicted)
LogP	2.8
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	45
Heavy Atom Count	102
Complexity	2740
Defined Atom Stereocenter Count	12
SMILES	O(C)[C@H]([C@H](C(N[C@H](C)[C@H](C1C=CC=CC=1)O)=O)C)[C@@H]1CCCN1C(C[C@H]([C@H]([C@@H](C)CC)N(C)C([C@H](C(C)C)NC([C@H](C(C)C)N(C(=O)OCC1C=CC(=CC=1)NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCOCCOCCNC(CCN1C(C=CC1=O)=O)=O)=O)=O)=O)C)=O)=O)OC)=O
InChi Key	KSUNEBGJOUXPPQ-NGASZDMPSA-N
InChi Code	InChI=1S/C72H112N12O18/c1-15-46(8)63(54(98-13)41-59(89)83-35-20-24-53(83)65(99-14)47(9)66(91)76-48(10)64(90)50-21-17-16-18-22-50)81(11)70(95)61(44(4)5)80-69(94)62(45(6)7)82(12)72(97)102-42-49-25-27-51(28-26-49)77-67(92)52(23-19-33-75-71(73)96)78-68(93)60(43(2)3)79-56(86)32-37-100-39-40-101-38-34-74-55(85)31-36-84-57(87)29-30-58(84)88/h16-18,21-22,25-30,43-48,52-54,60-65,90H,15,19-20,23-24,31-42H2,1-14H3,(H,74,85)(H,76,91)(H,77,92)(H,78,93)(H,79,86)(H,80,94)(H3,73,75,96)/t46-,47+,48+,52-,53-,54+,60-,61-,62-,63-,64+,65+/m0/s1
Chemical Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]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
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: (1). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.(2). This product is not stable in solution, please use freshly prepared working solution for optimal results.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets

Auristatin

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (34.87 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (0.87 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1.25 mg/mL (0.87 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 1.25 mg/mL (0.87 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	0.6975 mL	3.4874 mL	6.9748 mL
	5 mM	0.1395 mL	0.6975 mL	1.3950 mL
	10 mM	0.0697 mL	0.3487 mL	0.6975 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.