Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:57:28 UTC |
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Update Date | 2016-11-09 01:16:10 UTC |
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Accession Number | CHEM020255 |
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Identification |
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Common Name | Aliskiren hydrochloride |
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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 | C30H54ClN3O6 |
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Average Molecular Mass | 588.230 g/mol |
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Monoisotopic Mass | 587.370 g/mol |
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CAS Registry Number | 173399-03-6 |
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IUPAC Name | (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[2-(C-hydroxycarbonimidoyl)-2,2-dimethylethyl]-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanimidic acid hydrochloride |
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Traditional Name | aliskiren hydrochloride |
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SMILES | Cl.[H][C@](N)(C[C@]([H])(CC1=CC(OCCCOC)=C(OC)C=C1)C(C)C)[C@@]([H])(O)C[C@@]([H])(C(C)C)C(O)=NCC(C)(C)C(O)=N |
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InChI Identifier | InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1 |
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InChI Key | BSJUIBZAXCXFMZ-NATPOTRJSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Delta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Delta amino acid or derivatives
- Phenylbutylamine
- Beta amino acid or derivatives
- Anisole
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Aralkylamine
- Alkyl aryl ether
- Monocyclic benzene moiety
- N-acyl-amine
- Fatty acyl
- Benzenoid
- Fatty amide
- Carboxamide group
- Secondary carboxylic acid amide
- 1,2-aminoalcohol
- Primary carboxylic acid amide
- Secondary alcohol
- Dialkyl ether
- Ether
- Organic nitrogen compound
- Primary aliphatic amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrochloride
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | splash10-000i-0000090000-5f728ba7c8d9a0823a81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000090000-5f728ba7c8d9a0823a81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000090000-5f728ba7c8d9a0823a81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000090000-e67f88fed0e70dd937e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000090000-e67f88fed0e70dd937e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000090000-e67f88fed0e70dd937e6 | 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 | 23625795 |
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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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