Physicochemical Properties
| Molecular Formula | C25H29N7O2 |
| Molecular Weight | 459.55 |
| Exact Mass | 459.238 |
| Elemental Analysis | C, 65.34; H, 6.36; N, 21.34; O, 6.96 |
| CAS # | 1234479-76-5 |
| Related CAS # | 1234479-76-5 |
| PubChem CID | 46844147 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 2.962 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 34 |
| Complexity | 703 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O(C([H])([H])[H])C1=C(C([H])=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])N([H])C1=NC([H])=C2C(=N1)N(C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1C(N2C([H])([H])[H])=O |
| InChi Key | DDTPGANIPBKTNU-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28) |
| Chemical Name | 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one |
| Synonyms | ERK5 IN 1; ERK5-IN-1; ERK5IN1; XMD 8-85; XMD8-85; XMD-8-85; XMD 885; XMD-885; XMD885 |
| 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 | ERK5 (IC50 = 87 nM); LRRK2[G2019S] (IC50 = 26 nM) |
| ln Vitro | Compound 5, ERK5-IN-1, has an EC50 of 0.19±0.04 μM and prevents ERK5 autophosphorylation in cells stimulated by epidermal growth factor (EGF)[1]. |
| References |
[1]. Structural determinants for ERK5 (MAPK7) and leucine rich repeat kinase 2 activities of benzo[e]pyrimido-[5,4-b]diazepine-6(11H)-ones. Eur J Med Chem. 2013;70:758-767. |
| Additional Infomation | 2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone is a member of piperazines. |
Solubility Data
| Solubility (In Vitro) |
DMSO: ~92 mg/mL (~200.2 mM) Ethanol: ~11 mg/mL (~23.9 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.75 mg/mL (5.98 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 27.5 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: ≥ 2.75 mg/mL (5.98 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 27.5 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: ≥ 2.75 mg/mL (5.98 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 27.5 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 | 2.1760 mL | 10.8802 mL | 21.7604 mL | |
| 5 mM | 0.4352 mL | 2.1760 mL | 4.3521 mL | |
| 10 mM | 0.2176 mL | 1.0880 mL | 2.1760 mL |