Information
Fabomotizole hydrochloride (Fabomotizole, CM346, CM346, Afobazol, Afobazole) exhibits anxiolytic and neuroprotective properties. Fabomotizole hydrochloride is a potentsigma1-receptoragonist with IC50 of 7.1 µM and Ki of 5.9 µM.
| ALogP | 2.969 |
|---|---|
| Recuento HBD | 1 |
| Enlace rotable | 6 |
| Sonrisas canónicas | CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3.Cl |
|---|---|
| IUPAC Name | 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine;hydrochloride |
| InChIKey | MYSRFAUFQZYTOV-UHFFFAOYSA-N |
| INCHI | 1S/C15H21N3O2S.ClH/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18;/h3-4,11H,2,5-10H2,1H3,(H,16,17);1H |
| Isómeros SMILES | CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3.Cl |
| CAS alternativo | 173352-21-1 |
| PubChem CID | 9862936 |
| Peso molecular | 343.87 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Phenol ethers Alkylarylthioethers Alkyl aryl ethers Morpholines Imidazoles Heteroaromatic compounds Trialkylamines Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Morpholine - Oxazinane - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Azacycle - Oxacycle - Ether - Dialkyl ether - Thioether - Organic nitrogen compound - Hydrochloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| DMSO (mg/ml) Solubilidad máxima | 69 |
|---|---|
| DMSO (mM) Solubilidad máxima | 200.657225114142 |
| Agua (mg/ml) Solubilidad máxima | 69 |
| Agua (mM) Solubilidad máxima | 200.657225114142 |
| Peso molecular | 343.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 343.112 Da |
| Monoisotopic Mass | 343.112 Da |
| Topological Polar Surface Area | 75.700 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 315.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
