Physicochemical Properties
| Molecular Formula | C17H21N5 |
| Molecular Weight | 295.39 |
| Exact Mass | 295.18 |
| Elemental Analysis | C, 69.12; H, 7.17; N, 23.71 |
| CAS # | 956025-83-5 |
| Related CAS # | 956025-83-5 |
| PubChem CID | 24865390 |
| Appearance | Off-white to pink solid |
| Density | 1.209g/cm3 |
| Boiling Point | 475.471ºC at 760 mmHg |
| Melting Point | 136-138ºC |
| Flash Point | 241.356ºC |
| Index of Refraction | 1.64 |
| LogP | 3.643 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 22 |
| Complexity | 380 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N1C(N)=C2C(CC3C=C(C)C=CC=3)=NN(C2=NC=1)C(C)(C)C |
| InChi Key | FYCOTGCSHZKHPR-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20) |
| Chemical Name | 1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine |
| Synonyms | 3MB-PP1; 3-MB-PP1; 3 MB-PP1; 3-MB-PP1 |
| 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
| Targets | Leu93-ZIPK (IC50 = 2 μM) |
| ln Vitro | 3MB-PP1 (5 μM; 3 hours) promotes the growth of hyphal in a strain of SSN3 carrying analog-sensitive alleles[1]. |
| References |
[1]. Enabling and disabling polo-like kinase 1 inhibition through chemical genetics. ACS Chem Biol. 2012 Jun 15;7(6):978-81. [2]. The Candida albicans Cdk8-dependent phosphoproteome reveals repression of hyphal growth through a Flo8-dependent pathway. PLoS Genet. 2022;18(1):e1009622. Published 2022 Jan 4. [3]. Validation of chemical genetics for the study of zipper-interacting protein kinase signaling. Proteins. 2018 Nov;86(11):1211-1217. |
Solubility Data
| Solubility (In Vitro) |
DMSO: 96~100 mg/mL (200.5~338.6 mM) Ethanol: ~48 mg/mL (~100.3 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.46 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 (8.46 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 (8.46 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 | 3.3854 mL | 16.9268 mL | 33.8535 mL | |
| 5 mM | 0.6771 mL | 3.3854 mL | 6.7707 mL | |
| 10 mM | 0.3385 mL | 1.6927 mL | 3.3854 mL |