HuagongsheHuagongshe Chemistry Print Report · For research reference only
Enoximone
Perfan · Pedane · RMI-17043 · ENOXIMONE · MDL-17043 · Fenoximone · Enoximone USP/EP/BP · Enoximone, 10 mM in DMSO
Identifiers & Physical Properties
| CAS No. | 77671-31-9 |
|---|---|
| Molecular formula | C12H12N2O2S |
| Average molar mass | 248.3 g/mol |
| Monoisotopic mass | 248.06194862 g/mol |
| SMILES | CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 |
| InChIKey | ZJKNESGOIKRXQY-UHFFFAOYSA-N |
| PubChem CID | 53708 |
| ChEMBL | CHEMBL249856 |
| ChEBI | CHEBI:135010 |
| EC No. | 989-259-7 |
| DTXSID | DTXSID8045147 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 83.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 371 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| LogP (partition coefficient) | 1.55 |
| Solubility | 6.82e-02 g/LDMSO: 28 mg/mL, soluble |
| Melting point | 256 °C255-258°C |
| Physical Description | Solid |
| Density | 1.33 |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 10.37±0.70(Predicted) |
| Physical state | solid |
| Color | light yellow |
| InChI | 1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) |
| InChIKey | ZJKNESGOIKRXQY-UHFFFAOYSA-N |
| SMILES | CSc1ccc(cc1)C(=O)C2=C(C)NC(=O)N2 |
| CAS DataBase Reference | 77671-31-9(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | C7Z4ITI7L7 |
| ATC code | C01CE03 |
| UNSPSC Code | 41106305 |
| NACRES | NA.77 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| UN transport number | 3249 |
| Water hazard class (WGK) | 3 |
| Hazard class | 6.1(b) |
| Packing group | III |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | Not Classified |
|---|---|
| Other safety information | IMAP assessments - 2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)-: Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Water hazard class (WGK) | 3 |
| UN transport number | 3249 |
| Hazard class | 6.1(b) |
| Storage class | 10 - Combustible liquids |
| Packing group | III |
Applications & Uses
Description
Enoximone is a phosphodiesterase inhibitor indicated for selective use as a cardiostimulant in heart transplant patient maintenance. It is currently being investigated for other indications including acute congestive heart failure.
Uses
Enoximone is a phosphodiesterase inhibitor used in the treatment of congestive heart failure and is selective to phosphodiesterase 3. Potent PDE-3 inhibitor.