CAY10729 TFA
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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.


Chemical Structure

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CAY10729 TFA
CAS# NONE

Theoretical Analysis

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

Price and Availability

Size Price Availability Quantity
1.0mg USD 370.0 2 Weeks
5.0mg USD 640.0 2 Weeks
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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

Preparing Stock Solutions

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.

Recalculate based on batch purity %
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

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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).