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 16:43:12 UTC |
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Update Date | 2021-09-26 23:11:58 UTC |
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HMDB ID | HMDB0256360 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pexidartinib |
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Description | Pexidartinib, also known as CML-261 or PLX-3397, belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a significant number of articles have been published on Pexidartinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pexidartinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pexidartinib 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 | FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1 InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) |
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Synonyms | Value | Source |
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CML-261 | ChEBI | Pexidartinibum | ChEBI | PLX-3397 | ChEBI | PLX3397 | ChEBI | Turalio | ChEBI | 5-((5-chloro-1H-pyrrolo(2,3-b)Pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine | MeSH |
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Chemical Formula | C20H15ClF3N5 |
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Average Molecular Weight | 417.82 |
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Monoisotopic Molecular Weight | 417.0968077 |
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IUPAC Name | 5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine |
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Traditional Name | 5-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine |
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CAS Registry Number | Not Available |
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SMILES | FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1 |
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InChI Identifier | InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) |
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InChI Key | JGWRKYUXBBNENE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolopyridines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolopyridines |
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Alternative Parents | |
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Substituents | - Pyrrolopyridine
- Aminopyridine
- Aryl chloride
- Aryl halide
- Pyridine
- Substituted pyrrole
- Imidolactam
- Pyrrole
- Heteroaromatic compound
- Azacycle
- Amine
- Organonitrogen compound
- Organofluoride
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl fluoride
- Hydrocarbon derivative
- Organic nitrogen 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 | |
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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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Pexidartinib,1TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1 | 3164.6 | Semi standard non polar | 33892256 | Pexidartinib,1TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1 | 3087.4 | Standard non polar | 33892256 | Pexidartinib,1TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1 | 3775.3 | Standard polar | 33892256 | Pexidartinib,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21 | 3291.1 | Semi standard non polar | 33892256 | Pexidartinib,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21 | 2992.8 | Standard non polar | 33892256 | Pexidartinib,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21 | 4009.8 | Standard polar | 33892256 | Pexidartinib,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)C=N1 | 3164.3 | Semi standard non polar | 33892256 | Pexidartinib,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)C=N1 | 3056.7 | Standard non polar | 33892256 | Pexidartinib,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C)C3=NC=C(Cl)C=C23)C=N1 | 3586.6 | Standard polar | 33892256 | Pexidartinib,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1 | 3350.7 | Semi standard non polar | 33892256 | Pexidartinib,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1 | 3256.3 | Standard non polar | 33892256 | Pexidartinib,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=C[NH]C3=NC=C(Cl)C=C23)C=N1 | 3816.9 | Standard polar | 33892256 | Pexidartinib,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21 | 3504.5 | Semi standard non polar | 33892256 | Pexidartinib,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21 | 3173.0 | Standard non polar | 33892256 | Pexidartinib,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CC2=CC=C(NCC3=CC=C(C(F)(F)F)N=C3)N=C2)C2=CC(Cl)=CN=C21 | 4028.0 | Standard polar | 33892256 | Pexidartinib,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)C=N1 | 3530.0 | Semi standard non polar | 33892256 | Pexidartinib,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)C=N1 | 3378.8 | Standard non polar | 33892256 | Pexidartinib,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(C(F)(F)F)N=C1)C1=CC=C(CC2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(Cl)C=C23)C=N1 | 3685.1 | Standard polar | 33892256 |
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