Physicochemical Properties
| Molecular Formula | C31H24CLF6N3O2 |
| Molecular Weight | 619.9924 |
| Exact Mass | 619.146 |
| CAS # | 177707-12-9 |
| PubChem CID | 9917079 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 719.2±60.0 °C at 760 mmHg |
| Flash Point | 388.8±32.9 °C |
| Vapour Pressure | 0.0±2.3 mmHg at 25°C |
| Index of Refraction | 1.614 |
| LogP | 6.74 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 43 |
| Complexity | 950 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C1CN([C@@H](C[C@H]1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F |
| InChi Key | NXLUTEDAEFXMQR-BJKOFHAPSA-N |
| InChi Code | InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1 |
| Chemical Name | N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide |
| Synonyms | NKP608; NKP 608; NKP-608 |
| 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]. El-Hashim AZ, Wyss D, Lewis C. Effect of a novel NK1 receptor selective antagonist (NKP608) on citric acid induced cough and airway obstruction. Pulm Pharmacol Ther. 2004;17(1):11-8. [2]. Vendruscolo LF, Takahashi RN, Brüske GR, Ramos A. Evaluation of the anxiolytic-like effect of NKP608, a NK1-receptor antagonist, in two rat strains that differ in anxiety-related behaviors. Psychopharmacology (Berl). 2003 Nov;170(3):287-93. [3]. Comparison of the functional blockade of rat substance P (NK1) receptors by GR205171, RP67580, SR140333 and NKP-608. Neuropharmacology. 2003 Aug;45(2):231-41. [4]. Anxiolytic effect of NKP608, a NK1-receptor antagonist, in the social investigation test in gerbils. Behav Brain Res. 2002 Jul 18;133(2):363-8. [5]. NKP608: a selective NK-1 receptor antagonist with anxiolytic-like effects in the social interaction and social exploration test in rats. Regul Pept. 2000 Dec 22;96(1-2):7-16. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~161.30 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.03 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 (4.03 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 | 1.6129 mL | 8.0646 mL | 16.1293 mL | |
| 5 mM | 0.3226 mL | 1.6129 mL | 3.2259 mL | |
| 10 mM | 0.1613 mL | 0.8065 mL | 1.6129 mL |