Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 02:01:31 UTC |
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Update Date | 2021-09-26 22:58:57 UTC |
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HMDB ID | HMDB0248596 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Aripiprazole lauroxil |
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Description | aripiprazole lauroxil, also known as aristada or alks 9070, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on aripiprazole lauroxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aripiprazole lauroxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aripiprazole lauroxil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12 InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 |
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Synonyms | Value | Source |
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ALKS 9070 | ChEBI | ALKS 9072 | ChEBI | Aristada | ChEBI | Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester | ChEBI | RDC 3317 | ChEBI | RDC-3317 | ChEBI | Dodecanoate, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester | Generator | RDC-3317ARIPIPRAZOLE lauroxil | ChEMBL |
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Chemical Formula | C36H51Cl2N3O4 |
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Average Molecular Weight | 660.72 |
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Monoisotopic Molecular Weight | 659.3256625 |
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IUPAC Name | (7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl dodecanoate |
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Traditional Name | (7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1-yl)methyl dodecanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12 |
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InChI Identifier | InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 |
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InChI Key | DDINXHAORAAYAD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | Phenylpiperazines |
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Alternative Parents | |
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Substituents | - Phenylpiperazine
- N-arylpiperazine
- Tetrahydroquinolone
- Quinolone
- Tetrahydroquinoline
- Tertiary aliphatic/aromatic amine
- 1,2-dichlorobenzene
- Aniline or substituted anilines
- Dialkylarylamine
- Alkyl aryl ether
- Chlorobenzene
- Halobenzene
- Fatty acid ester
- N-alkylpiperazine
- Aryl halide
- Monocyclic benzene moiety
- Aryl chloride
- Fatty acyl
- Benzenoid
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Lactam
- Ether
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organohalogen compound
- Organochloride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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