| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| Other Sizes |
|
| Targets |
5-HT1 Receptor TPH1
|
|---|---|
| ln Vitro |
As a follow-up to the discovery of our spirocyclic proline-based TPH1 inhibitor lead, we describe the optimization of this scaffold. Through a combination of X-ray co-crystal structure guided design and an in vivo screen, new substitutions in the lipophilic region of the inhibitors were identified[1].
|
| ln Vivo |
Treatment with rodatristat ethyl (100 or 200 mg/kg; oral administration; once daily; 28 days; male Sprague-Dawley rats) significantly lowers pulmonary arterial pressure, pulmonary vessel wall thickness, and occlusion in male rats with monocrotaline (MCT) and decreases erum, gut, and lung 5-HT levels in a dose-dependent manner[1].
|
| Animal Protocol |
Animal/Disease Models: Male SD (Sprague-Dawley) rats (175-200 g)[1]
Doses: 100 mg/kg or 200 mg/kg Route of Administration: Oral administration; one time/day; for 28 days Experimental Results: diminished serum, gut and lung 5-HT levels in a dose-dependent manner and Dramatically decreased pulmonary arterial pressure, and pulmonary vessel wall thickness and occlusion in male rats. |
| References | |
| Additional Infomation |
See also: Rodatristat (annotation moved to).
|
| Molecular Formula |
C29H31CLF3N5O3
|
|---|---|
| Molecular Weight |
590.036356210709
|
| Exact Mass |
589.21
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| Elemental Analysis |
C, 59.03; H, 5.30; Cl, 6.01; F, 9.66; N, 11.87; O, 8.13
|
| CAS # |
1673571-51-1
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| PubChem CID |
92045025
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| Appearance |
Typically exists as White to off-white solids at room temperature
|
| LogP |
6.1
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
41
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| Complexity |
871
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| Defined Atom Stereocenter Count |
2
|
| SMILES |
CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1
|
| InChi Key |
TZSZZENYCISATO-WIOPSUGQSA-N
|
| InChi Code |
InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1
|
| Chemical Name |
ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
|
| Synonyms |
KAR5585; KAR-5585; Rodatristat ethyl [USAN]; 507FY6OL37; 2,8-Diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, ethyl ester, (3S)-; Rodatristat ethyl (USAN);
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (169.48 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.53 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 | 1.6948 mL | 8.4740 mL | 16.9480 mL | |
| 5 mM | 0.3390 mL | 1.6948 mL | 3.3896 mL | |
| 10 mM | 0.1695 mL | 0.8474 mL | 1.6948 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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