| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:46:12 UTC |
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| Update Date | 2016-11-09 01:15:55 UTC |
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| Accession Number | CHEM019036 |
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| Identification |
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| Common Name | Sunitinib malate |
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| Class | Small Molecule |
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| Description | |
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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 | Not Available |
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| Chemical Formula | C26H33FN4O7 |
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| Average Molecular Mass | 532.569 g/mol |
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| Monoisotopic Mass | 532.233 g/mol |
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| CAS Registry Number | 341031-54-7 |
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| IUPAC Name | 2-hydroxybutanedioic acid; N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-hydroxy-3H-indol-3-ylidene]methyl}-2,4-dimethyl-3H-pyrrole-3-carboximidic acid |
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| Traditional Name | N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-3H-pyrrole-3-carboximidic acid; malic acid |
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| SMILES | OC(CC(O)=O)C(O)=O.[H]\C(C1=C(C)C(C(O)=NCCN(CC)CC)C(C)=N1)=C1\C(O)=NC2=C1C=C(F)C=C2 |
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| InChI Identifier | InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-; |
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| InChI Key | GFZBJFWXHCSNPX-HBPAQXCTSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Indolines |
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| Direct Parent | Indolines |
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| Alternative Parents | |
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| Substituents | - Dihydroindole
- Aryl fluoride
- Aryl halide
- Dicarboxylic acid or derivatives
- Benzenoid
- Amino acid or derivatives
- Carboxamide group
- Ketimine
- Lactam
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Organic nitrogen compound
- Imine
- Hydrocarbon derivative
- Amine
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-001i-0000090000-1084aa5dc1f49bd10065 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000090000-1084aa5dc1f49bd10065 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000090000-1084aa5dc1f49bd10065 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000090000-959498d0c7eae57d72c8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000090000-959498d0c7eae57d72c8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000090000-959498d0c7eae57d72c8 | 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 | 60196290 |
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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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