Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 09:32:59 UTC |
---|
Update Date | 2021-09-26 23:04:11 UTC |
---|
HMDB ID | HMDB0251903 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Erdafitinib |
---|
Description | Erdafitinib belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Erdafitinib is a very strong basic compound (based on its pKa). Researchers have investigated erdafitinib for safety and efficacy in treatment of cholangiocarcinoma, gastric cancer, non-small cell lung cancer, and esophageal cancer. Erdafitinib is a small molecule inhibitor of FGFR approved for treatment of cancer and marketed under the name Balversa. In April 2019, erdafitinib was granted approval by the FDA for treatment of metastatic or locally advanced bladder cancer with an FGFR3 or FGFR2 alteration that has progressed beyond traditional platinum-based therapies, subject to a confirmatory trial. FGFRs are a subset of tyrosine kinases which are unregulated in some tumors and influence tumor cell differentiation, proliferation, angiogenesis, and cell survival. In March 2018, erdafitinib was granted Breakthrough Therapy Designation by the U.S. Food and Drug Administration for treatment of urothelial cancer. Astex Pharmaceuticals discovered the drug and licensed it to Janssen Pharmaceuticals for further development. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erdafitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erdafitinib 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. |
---|
Structure | COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1 InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
JNJ-42756493ERDAFITINIB | ChEMBL |
|
---|
Chemical Formula | C25H30N6O2 |
---|
Average Molecular Weight | 446.555 |
---|
Monoisotopic Molecular Weight | 446.24302423 |
---|
IUPAC Name | N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-{2-[(propan-2-yl)amino]ethyl}quinoxalin-6-amine |
---|
Traditional Name | N-(3,5-dimethoxyphenyl)-N-[2-(isopropylamino)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1 |
---|
InChI Identifier | InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 |
---|
InChI Key | OLAHOMJCDNXHFI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic nitrogen compounds |
---|
Class | Organonitrogen compounds |
---|
Sub Class | Amines |
---|
Direct Parent | Alkyldiarylamines |
---|
Alternative Parents | |
---|
Substituents | - Alkyldiarylamine
- Diazanaphthalene
- Quinoxaline
- Dimethoxybenzene
- M-dimethoxybenzene
- Aminophenyl ether
- Methoxyaniline
- Phenoxy compound
- Phenol ether
- Aniline or substituted anilines
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Pyrazine
- Benzenoid
- Monocyclic benzene moiety
- Azole
- Heteroaromatic compound
- Pyrazole
- Azacycle
- Secondary aliphatic amine
- Ether
- Organoheterocyclic compound
- Secondary amine
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Erdafitinib,1TMS,isomer #1 | COC1=CC(OC)=CC(N(CCN(C(C)C)[Si](C)(C)C)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1 | 4051.1 | Semi standard non polar | 33892256 | Erdafitinib,1TMS,isomer #1 | COC1=CC(OC)=CC(N(CCN(C(C)C)[Si](C)(C)C)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1 | 4183.8 | Standard non polar | 33892256 | Erdafitinib,1TMS,isomer #1 | COC1=CC(OC)=CC(N(CCN(C(C)C)[Si](C)(C)C)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1 | 5215.1 | Standard polar | 33892256 | Erdafitinib,1TBDMS,isomer #1 | COC1=CC(OC)=CC(N(CCN(C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1 | 4241.9 | Semi standard non polar | 33892256 | Erdafitinib,1TBDMS,isomer #1 | COC1=CC(OC)=CC(N(CCN(C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1 | 4342.4 | Standard non polar | 33892256 | Erdafitinib,1TBDMS,isomer #1 | COC1=CC(OC)=CC(N(CCN(C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1 | 5206.3 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Erdafitinib GC-MS (Non-derivatized) - 70eV, Positive | splash10-008l-9037500000-824da90d87cce468e73e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erdafitinib GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 10V, Positive-QTOF | splash10-0002-1002900000-329c87c0b7108105980e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 20V, Positive-QTOF | splash10-000i-6009300000-1189aff9b625e05f6c19 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 40V, Positive-QTOF | splash10-001u-5009000000-d0830ff9563fdd383c88 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 10V, Negative-QTOF | splash10-0002-1000900000-acbafbb13aea25b4a9c2 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 20V, Negative-QTOF | splash10-0uxs-2002900000-4c10015c422a5a1c197a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 40V, Negative-QTOF | splash10-053r-9006200000-a158b08c0077f58b832d | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 10V, Positive-QTOF | splash10-000b-0007900000-b7030e7e69f37d095724 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 20V, Positive-QTOF | splash10-000i-1009200000-ea7c528ebbcb8493b7b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 40V, Positive-QTOF | splash10-0006-9035100000-93ee86f9ecab4b5660f3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 10V, Negative-QTOF | splash10-0002-0002900000-7895805c86d6cefb6c5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 20V, Negative-QTOF | splash10-03di-0009000000-b7870d8b8942d080b11b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erdafitinib 40V, Negative-QTOF | splash10-008c-0049100000-631ab9527480ff69a497 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|