GCPII-IN-1 TFA is a glutamate carboxypeptidase II (GCPII; PSMA) inhibitor scaffold with Ki of 44.3 nM.

Physicochemical Properties

Molecular Formula	C14H22F3N3O9
Molecular Weight	433.334394931793
Exact Mass	433.13
CAS #	1269794-89-9
Related CAS #	GCPII-IN-1;1025796-32-0
PubChem CID	155289846
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Heavy Atom Count	29
Complexity	497
Defined Atom Stereocenter Count	2
SMILES	FC(C(=O)O)(F)F.OC([C@H](CCCCN)NC(N[C@H](C(=O)O)CCC(=O)O)=O)=O
InChi Key	FNWDAQBGACVZNV-WSZWBAFRSA-N
InChi Code	InChI=1S/C12H21N3O7.C2HF3O2/c13-6-2-1-3-7(10(18)19)14-12(22)15-8(11(20)21)4-5-9(16)17;3-2(4,5)1(6)7/h7-8H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)(H2,14,15,22);(H,6,7)/t7-,8-;/m0./s1
Chemical Name	(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoylamino]pentanedioic acid;2,2,2-trifluoroacetic 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 and light.
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]. Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery. Bioorg Med Chem. 2014 Aug 1;22(15):4099-108.

Solubility Data

Solubility (In Vitro)	H2O: 100 mg/mL (230.77 mM)
Solubility (In Vivo)	Solubility in Formulation 1: 25 mg/mL (57.69 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.3077 mL	11.5386 mL	23.0771 mL
	5 mM	0.4615 mL	2.3077 mL	4.6154 mL
	10 mM	0.2308 mL	1.1539 mL	2.3077 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.