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 17:09:38 UTC |
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Update Date | 2021-09-26 23:12:27 UTC |
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HMDB ID | HMDB0256629 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Gedatolisib |
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Description | Gedatolisib belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. Based on a literature review very few articles have been published on Gedatolisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gedatolisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gedatolisib 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 | CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1 InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43) |
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Synonyms | Value | Source |
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PKI-587gedatolisib | ChEMBL | 1-(4-((4-(dimethylamino)Piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea | MeSH | PKI 587 | MeSH |
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Chemical Formula | C32H41N9O4 |
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Average Molecular Weight | 615.739 |
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Monoisotopic Molecular Weight | 615.328150836 |
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IUPAC Name | 1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea |
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Traditional Name | 1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea |
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CAS Registry Number | Not Available |
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SMILES | CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1 |
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InChI Identifier | InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43) |
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InChI Key | DWZAEMINVBZMHQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-Benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoyl derivatives |
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Direct Parent | 1-benzoylpiperidines |
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Alternative Parents | |
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Substituents | - N-benzoylpiperidine
- 1-benzoylpiperidine
- N-phenylurea
- Benzamide
- Benzoic acid or derivatives
- N-acyl-piperidine
- 2,4-diamine-s-triazine
- Dialkylarylamine
- 4-aminopiperidine
- Amino-1,3,5-triazine
- Aminotriazine
- Morpholine
- 1,3,5-triazine
- Oxazinane
- Piperidine
- Triazine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Tertiary amine
- Urea
- Tertiary aliphatic amine
- Amino acid or derivatives
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Carbonyl group
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gedatolisib,1TMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1 | 5873.6 | Semi standard non polar | 33892256 | Gedatolisib,1TMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1 | 4752.2 | Standard non polar | 33892256 | Gedatolisib,1TMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1 | 7373.7 | Standard polar | 33892256 | Gedatolisib,1TMS,isomer #2 | CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1 | 5863.9 | Semi standard non polar | 33892256 | Gedatolisib,1TMS,isomer #2 | CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1 | 4774.9 | Standard non polar | 33892256 | Gedatolisib,1TMS,isomer #2 | CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)C=C2)CC1 | 7393.5 | Standard polar | 33892256 | Gedatolisib,2TMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)[Si](C)(C)C)C=C2)CC1 | 5676.6 | Semi standard non polar | 33892256 | Gedatolisib,2TMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)[Si](C)(C)C)C=C2)CC1 | 4678.5 | Standard non polar | 33892256 | Gedatolisib,2TMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C)[Si](C)(C)C)C=C2)CC1 | 6916.3 | Standard polar | 33892256 | Gedatolisib,1TBDMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 6088.4 | Semi standard non polar | 33892256 | Gedatolisib,1TBDMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 4924.4 | Standard non polar | 33892256 | Gedatolisib,1TBDMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)NC3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 7343.3 | Standard polar | 33892256 | Gedatolisib,1TBDMS,isomer #2 | CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 6079.8 | Semi standard non polar | 33892256 | Gedatolisib,1TBDMS,isomer #2 | CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 4945.2 | Standard non polar | 33892256 | Gedatolisib,1TBDMS,isomer #2 | CN(C)C1CCN(C(=O)C2=CC=C(NC(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 7362.0 | Standard polar | 33892256 | Gedatolisib,2TBDMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 6020.3 | Semi standard non polar | 33892256 | Gedatolisib,2TBDMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 4961.5 | Standard non polar | 33892256 | Gedatolisib,2TBDMS,isomer #1 | CN(C)C1CCN(C(=O)C2=CC=C(N(C(=O)N(C3=CC=C(C4=NC(N5CCOCC5)=NC(N5CCOCC5)=N4)C=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 6844.4 | Standard polar | 33892256 |
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