10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
BioE-1115 BioE-1115 is a highly selective and potent dual inhibitor of PAS kinase (PASK) and casein kinase 2α (CK2α) with IC50 of ~4 nM and ~10 μM, respectively.
Targets
PASK (Cell-free assay); CK2α (Cell-free assay) 4 nM; 10 μM
| ALogP | 4.504 |
|---|---|
| hba_count | 3 |
| Rotatable Bond | 4 |
| Canonical Smiles | CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)F |
|---|---|
| IUPAC Name | 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid |
| InChIKey | JKKRYYTVQXUOKL-UHFFFAOYSA-N |
| INCHI | 1S/C19H18FN3O2/c1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18/h4-11H,1-3H3,(H,24,25) |
| Isomeric SMILES | CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)F |
| Molecular Weight | 339.36 |
| Reaxy-Rn | 21239478 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21239478&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoxalines |
| Alternative Parents | Dialkylarylamines Fluorobenzenes Aminopyrazines Imidolactams Aryl fluorides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoxaline - Dialkylarylamine - Aminopyrazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrazine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| DMSO(mg / mL) Max Solubility | 68 |
|---|---|
| DMSO(mM) Max Solubility | 200.3771805752 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 339.400 g/mol |
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 339.138 Da |
| Monoisotopic Mass | 339.138 Da |
| Topological Polar Surface Area | 66.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 468.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
