WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 574027
CAS#: NONE
Description: CAY10729 TFA is a tetrazole derivative of the protein arginine deiminase (PAD) inhibitor Cl-amidine that selectively inhibits PAD1 over PAD2, PAD3, and PAD4.
MedKoo Cat#: 574027
Name: CAY10729 TFA
CAS#: NONE
Chemical Formula: C21H27ClF3N7O5
Exact Mass: 549.1714
Molecular Weight: 549.94
Elemental Analysis: C, 45.87; H, 4.95; Cl, 6.45; F, 10.36; N, 17.83; O, 14.55
Synonym: CAY10729 TFA, CAY10729 trifluoroacetate salt
IUPAC/Chemical Name: 2-[[[(1S)-4-[(2-chloro-1-iminoethyl)amino]-1-[2-(1,1-dimethylethyl)-2H-tetrazol-5-yl]butyl]amino]carbonyl]-benzoic acid, trifluoroacetate salt
InChi Key: JBYPTUMRAURTAB-UQKRIMTDSA-N
InChi Code: InChI=1S/C19H26ClN7O3.C2HF3O2/c1-19(2,3)27-25-16(24-26-27)14(9-6-10-22-15(21)11-20)23-17(28)12-7-4-5-8-13(12)18(29)30;3-2(4,5)1(6)7/h4-5,7-8,14H,6,9-11H2,1-3H3,(H2,21,22)(H,23,28)(H,29,30);(H,6,7)/t14-;/m0./s1
SMILES Code: O=C(N[C@@H](CCCNC(CCl)=N)C1=NN(C(C)(C)C)N=N1)C2=CC=CC=C2C(O)=O.FC(F)(C(O)=O)F
Appearance: Solid powder
Purity: >70% (or refer to the Certificate of Analysis)
Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility: Soluble in DMSO
Shelf Life: >3 years if stored properly
Drug Formulation: This drug may be formulated in DMSO
Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code: 2934.99.9001
The following data is based on the product molecular weight 549.94 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.
| Concentration / Solvent Volume / Mass | 1 mg | 5 mg | 10 mg |
|---|---|---|---|
| 1 mM | 1.15 mL | 5.76 mL | 11.51 mL |
| 5 mM | 0.23 mL | 1.15 mL | 2.3 mL |
| 10 mM | 0.12 mL | 0.58 mL | 1.15 mL |
| 50 mM | 0.02 mL | 0.12 mL | 0.23 mL |
1. Subramanian, V., Knight, J.S., Parelkar, S., et al. Design, synthesis, and biological evaluation of tetrazole analogs of cl-amidine as protein arginine deiminase inhibitors. Journal of Medicinal Chemistry 58(3), 1337-1344 (2015).
