Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 20:42:06 UTC |
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Update Date | 2021-09-24 20:42:06 UTC |
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HMDB ID | HMDB0304880 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Entrectinib |
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Description | Entrectinib 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 very few articles have been published on Entrectinib. |
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Structure | CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1 InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) |
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Synonyms | Value | Source |
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RXDX-101ENTRECTINIB | ChEMBL | NMS-e628 | ChEMBL, MeSH | RXDX-101 | MeSH | N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide | MeSH |
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Chemical Formula | C31H34F2N6O2 |
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Average Molecular Weight | 560.65 |
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Monoisotopic Molecular Weight | 560.271130685 |
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IUPAC Name | N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide |
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Traditional Name | N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide |
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CAS Registry Number | Not Available |
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SMILES | CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1 |
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InChI Identifier | InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) |
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InChI Key | HAYYBYPASCDWEQ-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 | - N-arylpiperazine
- Phenylpiperazine
- Aminobenzoic acid or derivatives
- Anthranilamide
- Benzamide
- Benzoic acid or derivatives
- Benzopyrazole
- Indazole
- Tertiary aliphatic/aromatic amine
- Benzoyl
- Dialkylarylamine
- Aniline or substituted anilines
- Phenylalkylamine
- Fluorobenzene
- Halobenzene
- N-alkylpiperazine
- N-methylpiperazine
- Secondary aliphatic/aromatic amine
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Oxane
- Imidolactam
- Benzenoid
- Pyrazole
- Azole
- Heteroaromatic compound
- Vinylogous amide
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Secondary carboxylic acid amide
- Carboxamide group
- Secondary amine
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen 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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Not Available | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Entrectinib,1TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4622.0 | Semi standard non polar | 33892256 | Entrectinib,1TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4182.2 | Standard non polar | 33892256 | Entrectinib,1TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | 5913.4 | Standard polar | 33892256 | Entrectinib,1TMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | 4800.2 | Semi standard non polar | 33892256 | Entrectinib,1TMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | 4184.2 | Standard non polar | 33892256 | Entrectinib,1TMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | 6039.0 | Standard polar | 33892256 | Entrectinib,1TMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4665.2 | Semi standard non polar | 33892256 | Entrectinib,1TMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4182.6 | Standard non polar | 33892256 | Entrectinib,1TMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 6120.9 | Standard polar | 33892256 | Entrectinib,2TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4683.8 | Semi standard non polar | 33892256 | Entrectinib,2TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4115.2 | Standard non polar | 33892256 | Entrectinib,2TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1 | 5670.2 | Standard polar | 33892256 | Entrectinib,2TMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4529.0 | Semi standard non polar | 33892256 | Entrectinib,2TMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4109.1 | Standard non polar | 33892256 | Entrectinib,2TMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 5616.1 | Standard polar | 33892256 | Entrectinib,2TMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4651.7 | Semi standard non polar | 33892256 | Entrectinib,2TMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4116.2 | Standard non polar | 33892256 | Entrectinib,2TMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 5748.9 | Standard polar | 33892256 | Entrectinib,3TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 4562.9 | Semi standard non polar | 33892256 | Entrectinib,3TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 3975.7 | Standard non polar | 33892256 | Entrectinib,3TMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1 | 5381.2 | Standard polar | 33892256 | Entrectinib,1TBDMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4805.3 | Semi standard non polar | 33892256 | Entrectinib,1TBDMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4330.5 | Standard non polar | 33892256 | Entrectinib,1TBDMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | 5921.2 | Standard polar | 33892256 | Entrectinib,1TBDMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | 4922.1 | Semi standard non polar | 33892256 | Entrectinib,1TBDMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | 4343.8 | Standard non polar | 33892256 | Entrectinib,1TBDMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1 | 6015.5 | Standard polar | 33892256 | Entrectinib,1TBDMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 4859.9 | Semi standard non polar | 33892256 | Entrectinib,1TBDMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 4347.9 | Standard non polar | 33892256 | Entrectinib,1TBDMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 6139.2 | Standard polar | 33892256 | Entrectinib,2TBDMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4966.2 | Semi standard non polar | 33892256 | Entrectinib,2TBDMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | 4399.8 | Standard non polar | 33892256 | Entrectinib,2TBDMS,isomer #1 | CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1 | 5653.2 | Standard polar | 33892256 | Entrectinib,2TBDMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 4862.1 | Semi standard non polar | 33892256 | Entrectinib,2TBDMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 4405.2 | Standard non polar | 33892256 | Entrectinib,2TBDMS,isomer #2 | CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 5640.0 | Standard polar | 33892256 | Entrectinib,2TBDMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 4958.0 | Semi standard non polar | 33892256 | Entrectinib,2TBDMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 4391.7 | Standard non polar | 33892256 | Entrectinib,2TBDMS,isomer #3 | CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1 | 5730.7 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 10V, Positive-QTOF | splash10-03di-0032290000-ba96a57d5fe33735d896 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 20V, Positive-QTOF | splash10-03di-2291110000-4f0a25464ae432f4d316 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 40V, Positive-QTOF | splash10-0m5v-3491000000-aa6ebef1a312bdaf6c28 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 10V, Negative-QTOF | splash10-0a4i-0030090000-14c5d5cb8d3110a6f870 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 20V, Negative-QTOF | splash10-0ab9-1091050000-a4aa2b93512f07d0e7ae | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 40V, Negative-QTOF | splash10-0a4i-2390000000-8aa46eb58d7a327a4c9b | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 10V, Negative-QTOF | splash10-0a4i-0000090000-f50d9319b29bbae93668 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 20V, Negative-QTOF | splash10-0a59-0040190000-c3e1b62d82f8ccc73486 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 40V, Negative-QTOF | splash10-0a4r-1270890000-ee96f29662c992d08c57 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 10V, Positive-QTOF | splash10-03di-0000090000-6bce0a81b997034993c9 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 20V, Positive-QTOF | splash10-03di-0000190000-5ccfb587f6f4791b97da | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Entrectinib 40V, Positive-QTOF | splash10-0i0r-0240390000-c73e0276946a3d0ab44b | 2021-10-22 | Wishart Lab | View Spectrum |
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