Physicochemical Properties
| Molecular Formula | C29H30CLF3N2O2 |
| Molecular Weight | 531.008917331696 |
| Exact Mass | 530.195 |
| CAS # | 1044535-61-6 |
| Related CAS # | Dagrocorat;1044535-52-5 |
| PubChem CID | 25157943 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 7.037 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 37 |
| Complexity | 785 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)[C@@]4(CC[C@@](C[C@H]4CC3)(C(F)(F)F)O)CC5=CC=CC=C5.Cl |
| InChi Key | IHLZSINDEDTWTB-KKVPRZDISA-N |
| InChi Code | InChI=1S/C29H29F3N2O2.ClH/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20;/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35);1H/t23-,27+,28-;/m1./s1 |
| Chemical Name | (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide;hydrochloride |
| 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
| ln Vitro | Cytochrome P450 (CYP)3A breaks down dagrocorat hydrochloride to produce its N-oxide metabolite. Reversible inhibitors of several CYPs, including CYP3A and CYP2D6, include dagrocorat hydrochloride[1]. |
| References |
[1]. In Vitro and In Vivo Investigation of Potential for Complex CYP3A Interaction for PF-00251802 (Dagrocorat), a Novel Dissociated Agonist of the Glucocorticoid Receptor. Clin Pharmacol Drug Dev. 2018;7(3):244-255. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~188.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 7.5 mg/mL (14.12 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 75.0 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: ≥ 7.5 mg/mL (14.12 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 75.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 3: 7.5 mg/mL (14.12 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 75.0 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 | 1.8832 mL | 9.4160 mL | 18.8320 mL | |
| 5 mM | 0.3766 mL | 1.8832 mL | 3.7664 mL | |
| 10 mM | 0.1883 mL | 0.9416 mL | 1.8832 mL |