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 12:52:40 UTC |
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Update Date | 2021-09-26 23:07:36 UTC |
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HMDB ID | HMDB0253964 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Lanabecestat |
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Description | Lanabecestat belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review a significant number of articles have been published on Lanabecestat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lanabecestat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lanabecestat 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 | COC1CCC2(CC3=C(C=C(C=C3)C3=CN=CC(=C3)C#CC)C22N=C(C)C(N)=N2)CC1 InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30) |
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Synonyms | Value | Source |
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4-Methoxy-5'-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro(cyclohexane-1,2'-inden-1',2'-imidazol)-4'-amine | HMDB |
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Chemical Formula | C26H28N4O |
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Average Molecular Weight | 412.537 |
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Monoisotopic Molecular Weight | 412.226311538 |
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IUPAC Name | 4-methoxy-5''-methyl-6'-[5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazole]-4''-amine |
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Traditional Name | 4-methoxy-5''-methyl-6'-[5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazole]-4''-amine |
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CAS Registry Number | Not Available |
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SMILES | COC1CCC2(CC3=C(C=C(C=C3)C3=CN=CC(=C3)C#CC)C22N=C(C)C(N)=N2)CC1 |
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InChI Identifier | InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30) |
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InChI Key | WKDNQONLGXOZRG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- Pyridine
- Imidolactam
- Heteroaromatic compound
- Ketimine
- Amidine
- Carboxylic acid amidine
- Dialkyl ether
- Ether
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Amine
- Imine
- Organic nitrogen 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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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 235.753 | 30932474 | DeepCCS | [M+Na]+ | 211.243 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Lanabecestat,1TMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N[Si](C)(C)C)=N4)C3=C2)=C1 | 3967.3 | Semi standard non polar | 33892256 | Lanabecestat,1TMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N[Si](C)(C)C)=N4)C3=C2)=C1 | 3574.9 | Standard non polar | 33892256 | Lanabecestat,1TMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N[Si](C)(C)C)=N4)C3=C2)=C1 | 5177.3 | Standard polar | 33892256 | Lanabecestat,2TMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)C3=C2)=C1 | 3909.5 | Semi standard non polar | 33892256 | Lanabecestat,2TMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)C3=C2)=C1 | 3727.4 | Standard non polar | 33892256 | Lanabecestat,2TMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)C3=C2)=C1 | 4976.5 | Standard polar | 33892256 | Lanabecestat,1TBDMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N[Si](C)(C)C(C)(C)C)=N4)C3=C2)=C1 | 4149.9 | Semi standard non polar | 33892256 | Lanabecestat,1TBDMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N[Si](C)(C)C(C)(C)C)=N4)C3=C2)=C1 | 3838.5 | Standard non polar | 33892256 | Lanabecestat,1TBDMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N[Si](C)(C)C(C)(C)C)=N4)C3=C2)=C1 | 5285.6 | Standard polar | 33892256 | Lanabecestat,2TBDMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)C3=C2)=C1 | 4256.8 | Semi standard non polar | 33892256 | Lanabecestat,2TBDMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)C3=C2)=C1 | 4195.3 | Standard non polar | 33892256 | Lanabecestat,2TBDMS,isomer #1 | CC#CC1=CN=CC(C2=CC=C3CC4(CCC(OC)CC4)C4(N=C(C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)C3=C2)=C1 | 5077.1 | Standard polar | 33892256 |
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