BMS-681

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

MedKoo CAT#: 571514

CAS#: 2760844-13-9

Description: BMS-681 is an orthosteric antagonist of chemokine receptor 2 (CCR2) that forms a ternary complex with CCR2 and its allosteric antagonist, CCR2-RA-[R]. Together, the complex inhibits chemokine binding with BVMS-681 in the orthosteric pocket and CCR2-RA-[R] in the intracellular allosteric G-protein binding site. When chemokine binding is inhibited, modulation responses implicated in several inflammatory and neurodegenerative diseases, including atherosclerosis, multiple sclerosis, asthma, neuropathic pain, diabetic nephropathy, and cancer can be controlled. This action occurs as the migration of monocytes, immature dendritic cells, and T-cell subpopulations towards endogenous CC chemokine ligands is mediated.

Chemical Structure

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BMS-681
CAS# 2760844-13-9
Instruction

Theoretical Analysis

MedKoo Cat#: 571514
Name: BMS-681
CAS#: 2760844-13-9
Chemical Formula: C26H36F3N5O
Exact Mass: 491.29
Molecular Weight: 491.600
Elemental Analysis: C, 63.52; H, 7.38; F, 11.59; N, 14.25; O, 3.25

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

Request quote for custom synthesis

Synonym: BMS-681; BMS681; BMS 681

IUPAC/Chemical Name: (S)-1-((1R,2S,4S)-4-(isopropyl(methyl)amino)-2-propylcyclohexyl)-3-((6-(trifluoromethyl)quinazolin-4-yl)amino)pyrrolidin-2-one

InChi Key: NUJWKQSEJDYCDB-MZGVDSNGSA-N

InChi Code: InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22-,23+/m0/s1

SMILES Code: CC(C)N(C)[C@@H]1C[C@H](CCC)[C@H](N2CC[C@H](NC3=NC=NC4=C3C=C(C(F)(F)F)C=C4)C2=O)CC1

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

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: G-protein-coupled receptors (GPCRs) are signal receptors encoded by approximately 1000 Genes. They are targets in therapies involving neurotransmitters, hormones, peptides, chemokines, lipids, purines, ions, photons, and odorants, and thus can be used in treating central nervous system disorders, cancers, and cardiac, metabolic, and inflammatory diseases.

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 491.60 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
Formulation protocol:
In vitro protocol:
In vivo protocol:

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1: Zheng Y, Qin L, Zacarías NV, de Vries H, Han GW, Gustavsson M, Dabros M, Zhao C, Cherney RJ, Carter P, Stamos D, Abagyan R, Cherezov V, Stevens RC, IJzerman AP, Heitman LH, Tebben A, Kufareva I, Handel TM. Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists. Nature. 2016 Dec 15;540(7633):458-461. doi: 10.1038/nature20605. Epub 2016 Dec 7. PubMed PMID: 27926736; PubMed Central PMCID: PMC5159191.

2: Lu S, Zhang J. Small Molecule Allosteric Modulators of G-Protein-Coupled Receptors: Drug-Target Interactions. J Med Chem. 2018 Feb 26. doi: 10.1021/acs.jmedchem.7b01844. [Epub ahead of print] PubMed PMID: 29457894.