DBCO-PEG4-Val-Cit-PAB-MMAF is made up of a strong tubulin polymerization inhibitor (MMAF) and a cleavable 4-unit PEG ADC linker (DBCO-PEG4-Val-Cit-PAB). You can utilise DBCO-PEG4-Val-Cit-PAB-MMAF to synthesize antibody-drug conjugates (ADCs).

Physicochemical Properties

Molecular Formula	C88H126N12O20
Molecular Weight	1672.01
Exact Mass	1670.921
CAS #	2244602-23-9
PubChem CID	146673154
Appearance	White to off-white solid powder
LogP	6.1
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	52
Heavy Atom Count	120
Complexity	3300
Defined Atom Stereocenter Count	11
SMILES	C(N1CC2=CC=CC=C2C#CC2=CC=CC=C12)(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1C=CC(COC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@]([H])([C@@H](C)CC)[C@H](OC)CC(N2CCC[C@@]2([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)O)CC2C=CC=CC=2)=O)=CC=1
InChi Key	POOYWMPBBSFMGS-VMBPOYJESA-N
InChi Code	InChI=1S/C88H126N12O20/c1-14-59(8)79(71(114-12)53-75(104)99-43-23-31-70(99)80(115-13)60(9)81(105)94-68(86(110)111)52-61-24-16-15-17-25-61)97(10)85(109)77(57(4)5)96-84(108)78(58(6)7)98(11)88(113)120-55-62-32-36-66(37-33-62)92-82(106)67(29-22-41-91-87(89)112)93-83(107)76(56(2)3)95-73(102)40-44-116-46-48-118-50-51-119-49-47-117-45-42-90-72(101)38-39-74(103)100-54-65-28-19-18-26-63(65)34-35-64-27-20-21-30-69(64)100/h15-21,24-28,30,32-33,36-37,56-60,67-68,70-71,76-80H,14,22-23,29,31,38-55H2,1-13H3,(H,90,101)(H,92,106)(H,93,107)(H,94,105)(H,95,102)(H,96,108)(H,110,111)(H3,89,91,112)/t59-,60+,67-,68-,70-,71+,76-,77-,78-,79-,80+/m0/s1
Chemical Name	(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[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]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.
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
ln Vitro	ADCs are made up of an antibody and an ADC cytotoxin that are joined together by an ADC linker[1].
References	[1]. Strategies and challenges for the next generation of antibody-drug conjugates. Nat Rev Drug Discov. 2017 May;16(5):315-337.

Solubility Data

Solubility (In Vitro)

DMSO : ~250 mg/mL (~149.52 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 6.25 mg/mL (3.74 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 62.5 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: 6.25 mg/mL (3.74 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 62.5 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: ≥ 6.25 mg/mL (3.74 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 62.5 mg/mL clear DMSO stock solution to 900 μL corn oil and mix evenly. Solubility in Formulation 4: 10% DMSO+ 40% PEG300+ 5% Tween-80+ 45% Saline: 6.25 mg/mL (3.74 mM)  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	0.5981 mL	2.9904 mL	5.9808 mL
	5 mM	0.1196 mL	0.5981 mL	1.1962 mL
	10 mM	0.0598 mL	0.2990 mL	0.5981 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.