| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 05:28:54 UTC |
|---|
| Update Date | 2016-11-09 01:15:51 UTC |
|---|
| Accession Number | CHEM018725 |
|---|
| Identification |
|---|
| Common Name | Zaldaride |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| CGS 9343b | MeSH | | CGS-9343b | MeSH | | CGS 9343b Maleate | MeSH | | Zaldaride maleate | MeSH | | 1,3-Dihydro-1-(1-((4-methyl-4H,6H-pyrrolo(1,2a)(4,1)-benzoxazepin-4-yl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one | MeSH |
|
|---|
| Chemical Formula | C26H28N4O2 |
|---|
| Average Molecular Mass | 428.536 g/mol |
|---|
| Monoisotopic Mass | 428.221 g/mol |
|---|
| CAS Registry Number | 109826-26-8 |
|---|
| IUPAC Name | 1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazol-2-ol |
|---|
| Traditional Name | 1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1,3-benzodiazol-2-ol |
|---|
| SMILES | CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12 |
|---|
| InChI Identifier | InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31) |
|---|
| InChI Key | HTGCJAAPDHZCHL-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | 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). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzimidazoles |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Benzimidazoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzimidazole
- Aralkylamine
- N-substituted imidazole
- Piperidine
- Benzenoid
- Azole
- Imidazole
- Heteroaromatic compound
- Pyrrole
- Tertiary aliphatic amine
- Tertiary amine
- Dialkyl ether
- Ether
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01r2-4981500000-1ed57823089094046638 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000900000-f1e83505612b87ebae4b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0370900000-23de19763a9500edcddd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9740000000-97feca36022a29c148ba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-6fc60a2349afda81675a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-005a-0818900000-b2419e7f751aa1b92d63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-2900000000-7f01cdf9b6b7b1ba43b0 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 65909 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
