| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:13:55 UTC |
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| Update Date | 2016-11-09 01:16:00 UTC |
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| Accession Number | CHEM019521 |
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| Identification |
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| Common Name | SSR69071 |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2-(9-(2-Piperidinoethoxy)-4-oxo-4H-pyrido(1,2-a)pyrimidin-2-yloxymethyl)-4-(1-methylethyl)-6-methoxy-1,2-benzisothiazol-3(2H)-one-1,1-dioxide | MeSH |
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| Chemical Formula | C27H32N4O7S |
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| Average Molecular Mass | 556.630 g/mol |
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| Monoisotopic Mass | 556.199 g/mol |
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| CAS Registry Number | 344930-95-6 |
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| IUPAC Name | 6-methoxy-2-[({4-oxo-9-[2-(piperidin-1-yl)ethoxy]-4H-pyrido[1,2-a]pyrimidin-2-yl}oxy)methyl]-4-(propan-2-yl)-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione |
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| Traditional Name | 4-isopropyl-6-methoxy-2-[({4-oxo-9-[2-(piperidin-1-yl)ethoxy]pyrido[1,2-a]pyrimidin-2-yl}oxy)methyl]-1λ⁶,2-benzothiazole-1,1,3-trione |
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| SMILES | COC1=CC(C(C)C)=C2C(=O)N(COC3=CC(=O)N4C=CC=C(OCCN5CCCCC5)C4=N3)S(=O)(=O)C2=C1 |
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| InChI Identifier | InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3 |
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| InChI Key | DRZXDZYWZSKFDL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridopyrimidines |
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| Sub Class | Not Available |
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| Direct Parent | Pyridopyrimidines |
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| Alternative Parents | |
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| Substituents | - Pyridopyrimidine
- 1,2-benzothiazole
- Anisole
- Alkyl aryl ether
- Pyrimidone
- Piperidine
- Pyridine
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Lactam
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Ether
- Carboxylic acid derivative
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0140190000-e752759b03541e2fe28e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08i0-2592510000-b9088dfe2bdac58c6f6c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0171-9461400000-fe9e2613c94dc46163c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1180590000-1f3b4c841e1f1f163173 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0090000000-2dee8d9330d21c7c40ca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uec-5390100000-ec4a042d02a794eec965 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 9872438 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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