Physicochemical Properties
| Molecular Formula | C13H8N4 |
| Molecular Weight | 220.23 |
| Exact Mass | 220.074 |
| CAS # | 2009343-14-8 |
| PubChem CID | 122540724 |
| Appearance | White to off-white solid powder |
| LogP | 2.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 17 |
| Complexity | 313 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(#N)C1=CC=C(C2N3N=CN=C3C=CC=2)C=C1 |
| InChi Key | DEYMFBHALUHGST-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H8N4/c14-8-10-4-6-11(7-5-10)12-2-1-3-13-15-9-16-17(12)13/h1-7,9H |
| Chemical Name | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile |
| Synonyms | PHD1IN1; PHD 1 IN 1 |
| 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 Vivo | PHD-1-IN-1 (Compound 17; 0.5 mg/kg intravenously or 3 mg/kg orally) exhibits an AUC of 176 ng·h/mL, a B/P of 0.95, a Kp,uu of 1.11, and a Cmax of 0.8 μM [1]. |
| Animal Protocol |
Animal/Disease Models: Male C57BL6 mice [1] Doses: 3 mg/kg (oral) or 0.5 mg/kg (intravenous (iv) (iv)injection) (pharmacokinetic/PK/PK analysis) Route of Administration: oral or intravenous (iv) (iv)injection Experimental Results: Cmax is 0.8 μM, The AUC is 176 ng·h/mL, Kp,uu is 1.11, and B/P is 0.95. |
| References |
[1]. 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J Med Chem. 2017 Jul 13;60(13):5663-5672. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~195 mg/mL (~885.44 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 9.75 mg/mL (44.27 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 97.5 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: ≥ 9.75 mg/mL (44.27 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 97.5 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: ≥ 9.75 mg/mL (44.27 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 97.5 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 | 4.5407 mL | 22.7035 mL | 45.4071 mL | |
| 5 mM | 0.9081 mL | 4.5407 mL | 9.0814 mL | |
| 10 mM | 0.4541 mL | 2.2704 mL | 4.5407 mL |