10-Formyl-5,8-dideazafolic acid is a thymidylate synthase inhibitor.

Physicochemical Properties

Molecular Formula	C22H21N5O7
Molecular Weight	467.43
Exact Mass	467.144
CAS #	61038-31-1
PubChem CID	135566959
Appearance	White to off-white solid powder
Density	1.54g/cm3
Index of Refraction	1.699
LogP	2.736
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	34
Complexity	840
Defined Atom Stereocenter Count	1
SMILES	C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=CC3=C(C=C2)N=C(NC3=O)N)C=O
InChi Key	QHUBQNFYSLRYQG-KRWDZBQOSA-N
InChi Code	InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1
Chemical Name	(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic 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
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	thymidylate synthase[1]
References	[1]. Calculation of solvation and binding free energy differences for folate-based inhibitors of the enzyme thymidylate synthase. J. Am. Chem. Soc. 1992, 114, 26, 10117-10122.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (106.97 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (2.67 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 (2.67 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	2.1394 mL	10.6968 mL	21.3936 mL
	5 mM	0.4279 mL	2.1394 mL	4.2787 mL
	10 mM	0.2139 mL	1.0697 mL	2.1394 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.