Physicochemical Properties
| Molecular Formula | C24H25N5S |
| Molecular Weight | 415.5538 |
| Exact Mass | 415.183 |
| CAS # | 1438881-19-6 |
| Related CAS # | CRT0066854 hydrochloride;2250019-91-9 |
| PubChem CID | 70702288 |
| Appearance | White to yellow solid powder |
| LogP | 5.387 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 30 |
| Complexity | 536 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4=CC=NC=C4)NC[C@H](CC5=CC=CC=C5)N |
| InChi Key | NRHASZRDWOUMFD-SFHVURJKSA-N |
| InChi Code | InChI=1S/C24H25N5S/c25-18(14-16-6-2-1-3-7-16)15-27-23-21-19-8-4-5-9-20(19)30-24(21)29-22(28-23)17-10-12-26-13-11-17/h1-3,6-7,10-13,18H,4-5,8-9,14-15,25H2,(H,27,28,29)/t18-/m0/s1 |
| Chemical Name | (2S)-3-phenyl-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine |
| 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 | CRT0066854 substitutes a key Asn-Phe-Asp motif that is part of the adenosine-binding pocket and binds to the acidic patch used by arginine-rich PKC substrates [1]. CRT0066854 (0.2-1.2 μM; 6 days) was able to restore polarized morphogenesis of dysplastic H-Ras spheroids, and the greatest proportion of spheroids with PSAL was at the lower dose of 1.2 μM [1]. |
| References |
[1]. Adenosine-binding motif mimicry and cellular effects of a thieno[2,3-d]pyrimidine-based chemical inhibitor of atypical protein kinase C isoenzymes. Biochem J. 2013 Apr 15;451(2):329-42. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~120.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.02 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 (6.02 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 (6.02 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 | 2.4064 mL | 12.0322 mL | 24.0645 mL | |
| 5 mM | 0.4813 mL | 2.4064 mL | 4.8129 mL | |
| 10 mM | 0.2406 mL | 1.2032 mL | 2.4064 mL |