| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| Other Sizes |
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| ln Vitro |
The hit-to-lead process utilizing SAR and SKR resulted in the identification of a novel CCR2 antagonist with high affinity and long retention (CCR2 Antagonist 1 (Compound 15a), Ki=2.4 nM; RT=714 min) [1].
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|---|---|
| References |
| Molecular Formula |
C28H32BRF3N2O
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|---|---|
| Molecular Weight |
549.465697288513
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| Exact Mass |
548.165
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| CAS # |
1683534-96-4
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| Related CAS # |
(1S)-CCR2 antagonist 1;1683534-97-5
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| PubChem CID |
73334813
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
6.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
35
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| Complexity |
776
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| Defined Atom Stereocenter Count |
3
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| SMILES |
BrC1C=CC2=C(C=1)CC[C@H]2N[C@@H]1CC[C@@](C(N2CC3C=C(C(F)(F)F)C=CC=3CC2)=O)(C(C)C)C1
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| InChi Key |
QYDUEIJZRKTNKN-HYZYYIOASA-N
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| InChi Code |
InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1
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| Chemical Name |
[(1S,3R)-3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~125 mg/mL (~227.49 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 11 mg/mL (20.02 mM) in 5 % DMSO + 45 % PEG300 50% sterile water (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
Solubility in Formulation 2: ≥ 2.08 mg/mL (3.79 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8199 mL | 9.0997 mL | 18.1994 mL | |
| 5 mM | 0.3640 mL | 1.8199 mL | 3.6399 mL | |
| 10 mM | 0.1820 mL | 0.9100 mL | 1.8199 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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