| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:07:03 UTC |
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| Update Date | 2016-11-09 01:15:59 UTC |
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| Accession Number | CHEM019433 |
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| Identification |
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| Common Name | Ingliforib |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 5-Chloro-N-((1S,2R)-3-((3R,4S)-3,4-dihydroxy-1-pyrrolidinyl))-2-hydroxy-3-oxo-1-(phenylmethyl)propyl-1H-indole-2-carboxamide | MeSH | | CP-368296Ingliforib | ChEMBL | | Ingliforib | MeSH |
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| Chemical Formula | C23H24ClN3O5 |
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| Average Molecular Mass | 457.910 g/mol |
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| Monoisotopic Mass | 457.140 g/mol |
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| CAS Registry Number | 186392-65-4 |
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| IUPAC Name | 5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboximidic acid |
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| Traditional Name | ingliforib |
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| SMILES | [H][C@](O)(C(=O)N1C[C@]([H])(O)[C@]([H])(O)C1)[C@]([H])(CC1=CC=CC=C1)N=C(O)C1=CC2=CC(Cl)=CC=C2N1 |
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| InChI Identifier | InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1 |
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| InChI Key | GVDRRZOORHCTAN-MJUUVYJYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Indolecarboxylic acids and derivatives |
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| Direct Parent | Indolecarboxamides and derivatives |
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| Alternative Parents | |
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| Substituents | - Indolecarboxamide derivative
- Beta amino acid or derivatives
- Amphetamine or derivatives
- Indole
- 2-heteroaryl carboxamide
- N-acylpyrrolidine
- Pyrrole-2-carboxamide
- Pyrrole-2-carboxylic acid or derivatives
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrolidine
- Tertiary carboxylic acid amide
- Pyrrole
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Azacycle
- Carboxylic acid derivative
- Organooxygen compound
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organonitrogen 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-1250900000-01ae27f40f0fc6cc4660 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2890200000-de1f64ae4a52512d0479 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-5910000000-690dc44bbe78a603f8a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0302900000-a041eaf404e46d379abf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ufr-2912200000-81291ab84903a2c1e9a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-5910000000-64d833b2b24cdd465c50 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6451325 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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