MedKoo Cat#: 122944 | Name: ACT-777991
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

ACT-777991 is a highly potent, insurmountable, and selective CXCR3 antagonist that showed dose-dependent efficacy and target engagement in a mouse model of acute lung inflammation

Chemical Structure

ACT-777991
ACT-777991
CAS#1967811-46-6

Theoretical Analysis

MedKoo Cat#: 122944

Name: ACT-777991

CAS#: 1967811-46-6

Chemical Formula: C20H20F6N8O2S

Exact Mass: 550.1300

Molecular Weight: 550.48

Elemental Analysis: C, 43.64; H, 3.66; F, 20.71; N, 20.36; O, 5.81; S, 5.82

Price and Availability

Size Price Availability Quantity
5mg USD 1,750.00 2 Weeks
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Related CAS #
No Data
Synonym
ACT-777991; ACT777991; ACT 777991;
IUPAC/Chemical Name
(R)-1-(2-(2-hydroxyethyl)-4-(2-(trifluoromethyl)-4-(2-(trifluoromethyl)pyrimidin-5-yl)thiazol-5-yl)piperazin-1-yl)-2-(3-methyl-1H-1,2,4-triazol-1-yl)ethan-1-one
InChi Key
FDZFVXKCJKOSRC-CYBMUJFWSA-N
InChi Code
InChI=1S/C20H20F6N8O2S/c1-11-29-10-33(31-11)9-14(36)34-4-3-32(8-13(34)2-5-35)16-15(30-18(37-16)20(24,25)26)12-6-27-17(28-7-12)19(21,22)23/h6-7,10,13,35H,2-5,8-9H2,1H3/t13-/m1/s1
SMILES Code
CC1=NN(CC(N2[C@H](CCO)CN(C3=C(C4=CN=C(C(F)(F)F)N=C4)N=C(C(F)(F)F)S3)CC2)=O)C=N1
Appearance
To be determined
Purity
>98% (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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 550.48 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
Meyer EA, Äänismaa P, Ertel EA, Hühn E, Strasser DS, Rey M, Murphy MJ, Martinic MM, Pouzol L, Froidevaux S, Keller MP, Caroff E. Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies. J Med Chem. 2023 Mar 8. doi: 10.1021/acs.jmedchem.3c00074. Epub ahead of print. PMID: 36883854.