DM4-SMe is a metabolite of antibody-maytansine conjugate (AMC), a tubulin inhibitor, and a cytotoxic part of antibody-drug-conjugates/ADCss (ADCs). Sulfide bonds or stable thioether bonds are attached to the antibody. DM4-SMe suppresses the proliferation/growth of KB cells with IC50 of 0.026 nM.

Physicochemical Properties

Molecular Formula	C39H56CLN3O10S2
Molecular Weight	826.46
Exact Mass	825.31
CAS #	796073-68-2
PubChem CID	72987803
Appearance	White to off-white solid powder
LogP	6.478
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	11
Heavy Atom Count	55
Complexity	1470
Defined Atom Stereocenter Count	0
InChi Key	LTLNAIFGVAUBEJ-UHFFFAOYSA-N
InChi Code	InChI=1S/C39H56ClN3O10S2/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40)52-35(46)24(3)42(7)31(44)15-16-37(4,5)55-54-11/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)
Chemical Name	(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate
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
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	Maytansinoids
References	[1]. Metabolites of antibody-maytansinoid conjugates: characteristics and in vitro potencies. Mol Pharm. 2015 Jun 1;12(6):1762-73. [2]. Tubulin Inhibitor-Based Antibody-Drug Conjugates for Cancer Therapy. Molecules. 2017 Aug 1;22(8).

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (121.00 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (3.02 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 25.0 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: ≥ 2.5 mg/mL (3.02 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 25.0 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: ≥ 2.5 mg/mL (3.02 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 25.0 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	1.2100 mL	6.0499 mL	12.0998 mL
	5 mM	0.2420 mL	1.2100 mL	2.4200 mL
	10 mM	0.1210 mL	0.6050 mL	1.2100 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.