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MedKoo Cat#: 524505 | Name: BMS-585248

Description:

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

BMS-585248 is a highly potent HIV-1 attachment inhibitor with 4-fluoro-6-azaindole core heterocycles that target the viral envelope protein gp120. BMS-585248 exhibited much improved in vitro potency and pharmacokinetic properties than the previous clinical candidate BMS-488043.

Chemical Structure

BMS-585248
BMS-585248
CAS#619331-12-3

Theoretical Analysis

MedKoo Cat#: 524505

Name: BMS-585248

CAS#: 619331-12-3

Chemical Formula: C22H18FN7O3

Exact Mass: 447.1455

Molecular Weight: 447.42

Elemental Analysis: C, 59.06; H, 4.05; F, 4.25; N, 21.91; O, 10.73

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
Synonym
BMS-585248; BMS 585248; BMS585248; UNII-CIO2TZZ9H1; CIO2TZZ9H1; CHEMBL236995; SCHEMBL2628937.
IUPAC/Chemical Name
1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4-fluoro-7-(1H-1,2,3-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-3-yl)-
InChi Key
FCBQJNCAKZSIAH-NDEPHWFRSA-N
InChi Code
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)/t28-/m0/s1
SMILES Code
c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(cnc4n5ccnn5)F
Appearance
Solid powder
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
Soluble in DMSO, not in water
Shelf Life
>2 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
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 447.42 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
1: Patel RV, Park SW. Pyrroloaryls and pyrroloheteroaryls: Inhibitors of the HIV fusion/attachment, reverse transcriptase and integrase. Bioorg Med Chem. 2015 Sep 1;23(17):5247-63. doi: 10.1016/j.bmc.2015.06.016. Epub 2015 Jun 14. Review. PubMed PMID: 26116177. 2: Regueiro-Ren A, Simmermacher-Mayer J, Sinz M, Johnson KA, Huang XS, Jenkins S, Parker D, Rahematpura S, Zheng M, Meanwell NA, Kadow JF. Inhibitors of human immunodeficiency virus type 1 (HIV-1) attachment 13. Synthesis and profiling of a novel amminium prodrug of the HIV-1 attachment inhibitor BMS-585248. J Med Chem. 2013 Feb 28;56(4):1670-6. doi: 10.1021/jm301638a. Epub 2013 Feb 12. PubMed PMID: 23374053. 3: Regueiro-Ren A, Xue QM, Swidorski JJ, Gong YF, Mathew M, Parker DD, Yang Z, Eggers B, D'Arienzo C, Sun Y, Malinowski J, Gao Q, Wu D, Langley DR, Colonno RJ, Chien C, Grasela DM, Zheng M, Lin PF, Meanwell NA, Kadow JF. Inhibitors of human immunodeficiency virus type 1 (HIV-1) attachment. 12. Structure-activity relationships associated with 4-fluoro-6-azaindole derivatives leading to the identification of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-[1,2,3]triazol-1-yl-1h-pyrrolo[2,3-c]py ridin-3-yl)ethane-1,2-dione (BMS-585248). J Med Chem. 2013 Feb 28;56(4):1656-69. doi: 10.1021/jm3016377. Epub 2013 Feb 7. PubMed PMID: 23360431.