Val-Cit-PAB-MMAF sodium is part of the antibody conjugated active molecule ADC. Val-Cit-PAB-MMAF sodium is conjugated by ADC linker (peptide Val-Cit-PAB) and potent tubulin polymerization inhibitor MMAF.

Physicochemical Properties

Molecular Formula	C58H91N10NAO13
Molecular Weight	1159.39
Exact Mass	1158.6664
Related CAS #	Val-Cit-PAB-MMAF;863971-56-6
PubChem CID	139600380
Appearance	Off-white to light yellow solid powder
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	33
Heavy Atom Count	82
Complexity	2060
Defined Atom Stereocenter Count	11
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](CC2=CC=CC=C2)C(=O)[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](CCCNC(=O)N)NC(=O)[C@H](C(C)C)N.[Na+]
InChi Key	VKWAOGJXVRQDIB-RKJISGKISA-M
InChi Code	InChI=1S/C58H92N10O13.Na/c1-14-36(8)49(44(79-12)31-45(69)68-29-19-23-43(68)50(80-13)37(9)51(70)64-42(56(75)76)30-38-20-16-15-17-21-38)66(10)55(74)47(34(4)5)65-54(73)48(35(6)7)67(11)58(78)81-32-39-24-26-40(27-25-39)62-52(71)41(22-18-28-61-57(60)77)63-53(72)46(59)33(2)3;/h15-17,20-21,24-27,33-37,41-44,46-50H,14,18-19,22-23,28-32,59H2,1-13H3,(H,62,71)(H,63,72)(H,64,70)(H,65,73)(H,75,76)(H3,60,61,77);/q;+1/p-1/t36-,37+,41-,42-,43-,44+,46-,47-,48-,49-,50+;/m0./s1
Chemical Name	sodium;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-amino-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-phenylpropanoate
Synonyms	Val-Cit-PAB-MMAF sodium; Val-Cit-PAB-MMAF (sodium); HY-44177; CS-0104206; G76513; Sodium ((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((S)-2-((((4-((S)-2-((S)-2-amino-3-methylbutanamido)-5-ureidopentanamido)benzyl)oxy)carbonyl)(methyl)amino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)-L-phenylalaninate
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	Tubulin polymerization
References	[1]. Monomethylvaline compounds capable of conjugation to ligands. US20050238649A1.

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (4.31 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 50.0 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: ≥ 5 mg/mL (4.31 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 50.0 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: ≥ 5 mg/mL (4.31 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 50.0 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	0.8625 mL	4.3126 mL	8.6252 mL
	5 mM	0.1725 mL	0.8625 mL	1.7250 mL
	10 mM	0.0863 mL	0.4313 mL	0.8625 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.