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Ralmitaront (WHO-11130; RO-6889450; RG-7906) is a novel and orally bioactive partial agonist of TAAR1 (trace amine-associated receptor 1) and a neuroleptic agent that may be used for the treatment of neuro-related diseases, such as schizophrenia (SCZ), schizoaffective disorder, and negative symptoms.
Physicochemical Properties
| Molecular Formula | C17H22N4O2 |
| Molecular Weight | 314.38 |
| Exact Mass | 314.174 |
| Elemental Analysis | C, 64.95; H, 7.05; N, 17.82; O, 10.18 |
| CAS # | 2133417-13-5 |
| PubChem CID | 130429734 |
| Appearance | White to off-white solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 491.5±45.0 °C at 760 mmHg |
| Flash Point | 251.0±28.7 °C |
| Vapour Pressure | 0.0±1.2 mmHg at 25°C |
| Index of Refraction | 1.647 |
| LogP | 0.71 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 23 |
| Complexity | 398 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | O1C([H])([H])C([H])([H])N([H])C([H])([H])[C@]1([H])C1C([H])=C([H])C(=C([H])C=1[H])N([H])C(C1C(C([H])([H])[H])=C(C([H])([H])C([H])([H])[H])N([H])N=1)=O |
| InChi Key | XHHXGKRFUPEPFM-OAHLLOKOSA-N |
| InChi Code | InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1 |
| Chemical Name | 5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide |
| Synonyms | Ralmitaront; WHO-11130; RO-6889450; RG-7906; WHO11130; RO6889450; RG7906; WHO 11130; RO 6889450; RG 7906 |
| 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) |
Biological Activity
| References |
[1]. Redirecting the revolution: new developments in drug development for psychiatry. Expert Opin Drug Discov. 2019 Dec;14(12):1213-1219. |
| Additional Infomation |
Drug Indication Treatment of schizophrenia |
Solubility Data
| Solubility (In Vitro) | DMSO: ~100 mg/mL (~318.1 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.95 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (7.95 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.95 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 25.0 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 | 3.1809 mL | 15.9043 mL | 31.8086 mL | |
| 5 mM | 0.6362 mL | 3.1809 mL | 6.3617 mL | |
| 10 mM | 0.3181 mL | 1.5904 mL | 3.1809 mL |