Modified MC-VC-PABC, composed of DUBA (DNA alkylating agent) linked via the ADC linker Vc-seco, is a novel and noncleavable ADC (antibody-drug conjugates) linker used in the synthesis of antibody-drug conjugates.

Physicochemical Properties

Molecular Formula	C65H75CLN12O17
Molecular Weight	1331.81421494484
Exact Mass	1330.506
CAS #	1345681-58-4
PubChem CID	88899540
Appearance	Off-white to light yellow solid powder
LogP	4.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	34
Heavy Atom Count	95
Complexity	2630
Defined Atom Stereocenter Count	3
SMILES	ClC[C@@H]1CN(C(C2=CN3C=C(C=CC3=N2)NC(C2C=CC(=CC=2)O)=O)=O)C2C=C(C3C=CC=C(C)C=3C1=2)OC(N(CCOCCO)CCN(C(=O)OCC1C=CC(=CC=1)NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(=O)OCCOCCN1C(C=CC1=O)=O)=O)=O)C)=O
InChi Key	RFQYSAASDBNNDZ-UCGHAGIGSA-N
InChi Code	InChI=1S/C65H75ClN12O17/c1-39(2)57(73-63(88)93-32-31-92-29-26-77-53(81)20-21-54(77)82)60(85)72-48(9-6-22-68-62(67)87)59(84)69-44-14-10-41(11-15-44)38-94-64(89)74(4)23-24-75(25-28-91-30-27-79)65(90)95-51-33-50-56(55-40(3)7-5-8-47(51)55)43(34-66)35-78(50)61(86)49-37-76-36-45(16-19-52(76)71-49)70-58(83)42-12-17-46(80)18-13-42/h5,7-8,10-21,33,36-37,39,43,48,57,79-80H,6,9,22-32,34-35,38H2,1-4H3,(H,69,84)(H,70,83)(H,72,85)(H,73,88)(H3,67,68,87)/t43-,48+,57+/m1/s1
Chemical Name	[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
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). This product requires protection from light (avoid light exposure) during transportation and storage.(2). 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

References

[1]. Antibody drug conjugates (ADC) Current status and mapping of ADC:s in clinical programs.

Solubility Data

Solubility (In Vitro)

DMSO : ~146.67 mg/mL (~110.13 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.44 mg/mL (1.83 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 24.4 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: 2.44 mg/mL (1.83 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 24.4 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: ≥ 2.44 mg/mL (1.83 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 24.4 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	0.7509 mL	3.7543 mL	7.5086 mL
	5 mM	0.1502 mL	0.7509 mL	1.5017 mL
	10 mM	0.0751 mL	0.3754 mL	0.7509 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.