Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 01:37:26 UTC |
---|
Update Date | 2021-09-26 22:58:34 UTC |
---|
HMDB ID | HMDB0248346 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Amonafide |
---|
Description | Amonafide, also known as as-1413amonafide or MFA-142, belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review very few articles have been published on Amonafide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amonafide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amonafide 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 | CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23 InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
AS-1413amonafide | HMDB | MFA-142 | HMDB | m-FA 142 | HMDB | m-FA-142 | HMDB | 5-Amino-2-(2-dimethylaminoethyl)benzo(de)isoquinolin-1,3-dione | HMDB | MFA 142 | HMDB | Benzisoquinolinedione | HMDB | Nafidimide | HMDB |
|
---|
Chemical Formula | C16H17N3O2 |
---|
Average Molecular Weight | 283.3251 |
---|
Monoisotopic Molecular Weight | 283.132076803 |
---|
IUPAC Name | 11-amino-3-[2-(dimethylamino)ethyl]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione |
---|
Traditional Name | amonafide |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23 |
---|
InChI Identifier | InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 |
---|
InChI Key | UPALIKSFLSVKIS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Isoquinolines and derivatives |
---|
Sub Class | Isoquinolones and derivatives |
---|
Direct Parent | Isoquinolones and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Isoquinolone
- Naphthalene
- Carboxylic acid imide, n-substituted
- Benzenoid
- Carboxylic acid imide
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Azacycle
- Amine
- Organooxygen compound
- Organonitrogen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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 |
---|
Amonafide,1TMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N[Si](C)(C)C)=CC3=CC=C2)C1=O | 2786.3 | Semi standard non polar | 33892256 | Amonafide,1TMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N[Si](C)(C)C)=CC3=CC=C2)C1=O | 2972.3 | Standard non polar | 33892256 | Amonafide,1TMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N[Si](C)(C)C)=CC3=CC=C2)C1=O | 3512.6 | Standard polar | 33892256 | Amonafide,2TMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC3=CC=C2)C1=O | 2628.2 | Semi standard non polar | 33892256 | Amonafide,2TMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC3=CC=C2)C1=O | 2933.7 | Standard non polar | 33892256 | Amonafide,2TMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC3=CC=C2)C1=O | 3344.2 | Standard polar | 33892256 | Amonafide,1TBDMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N[Si](C)(C)C(C)(C)C)=CC3=CC=C2)C1=O | 2994.4 | Semi standard non polar | 33892256 | Amonafide,1TBDMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N[Si](C)(C)C(C)(C)C)=CC3=CC=C2)C1=O | 3141.2 | Standard non polar | 33892256 | Amonafide,1TBDMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N[Si](C)(C)C(C)(C)C)=CC3=CC=C2)C1=O | 3558.4 | Standard polar | 33892256 | Amonafide,2TBDMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC3=CC=C2)C1=O | 3097.7 | Semi standard non polar | 33892256 | Amonafide,2TBDMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC3=CC=C2)C1=O | 3332.3 | Standard non polar | 33892256 | Amonafide,2TBDMS,isomer #1 | CN(C)CCN1C(=O)C2=C3C(=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC3=CC=C2)C1=O | 3431.4 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Amonafide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9150000000-e561ab18a08e16bfcc6d | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Amonafide 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 - Amonafide 10V, Positive-QTOF | splash10-00lr-1090000000-4b95b84b13c909421f72 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 20V, Positive-QTOF | splash10-00dr-2090000000-288a906557fa09091168 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 40V, Positive-QTOF | splash10-00di-9240000000-8d63de23fd294fbcf1c5 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 10V, Negative-QTOF | splash10-001i-0090000000-99e59cbb9eb46b1cca37 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 20V, Negative-QTOF | splash10-001i-0090000000-6d056a9f512e4a46b8ba | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 40V, Negative-QTOF | splash10-03dl-4490000000-254b8fdc4732f4097e8c | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 10V, Positive-QTOF | splash10-001i-0090000000-e85e077a9db87aad9e9d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 20V, Positive-QTOF | splash10-001i-0090000000-7f9da2f3c5d1f2d8824f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 40V, Positive-QTOF | splash10-00di-2950000000-a294493f3fb0e48acfb2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 10V, Negative-QTOF | splash10-001i-0090000000-3f4d3a9d7c0734c60307 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 20V, Negative-QTOF | splash10-03di-0090000000-827e724f66ec6282237d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amonafide 40V, Negative-QTOF | splash10-03di-1090000000-fdc493e956ce8e1eabb0 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|