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.
CeMMEC1 is an inhibitor of BRD4 , and also has high affinity for TAF1 , with an IC 50 of 0.9 μM for TAF1, and a K d of 1.8 μM for TAF1 (2).
In Vitro
CeMMEC1 is an inhibitor of BRD4, and also has high affinity for TAF1, with an IC 50 of 0.9 μM for TAF1, and a K d of 1.8 μM for TAF1 (2) and slso shows high affinity for the bromodomains of CREBBP, EP300, BRD9. CeMMEC1 (1, 10, 20 μM) decreases the number of THP1 cells in S phase in a dose manner. CeMMEC1 also induces apoptosis. CeMMEC1 in combination with (S)-JQ1 displays potently impaired cell viability than treatment alone. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:Kd: 1.8 μM (TAF1 (2)), IC50: 0.9 μM (TAF1)
| Canonical Smiles | CN1C=C(C2=CC=CC=C2C1=O)C(=O)NC3=CC4=C(C=C3)OCCO4 |
|---|---|
| IUPAC Name | N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide |
| InChIKey | PEOQAZBGLOADFJ-UHFFFAOYSA-N |
| INCHI | 1S/C19H16N2O4/c1-21-11-15(13-4-2-3-5-14(13)19(21)23)18(22)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,22) |
| Molecular Weight | 336.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Benzo-1,4-dioxanes Pyridinecarboxylic acids and derivatives Pyridinones Alkyl aryl ethers Para dioxins Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Benzo-1,4-dioxane - Benzodioxane - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Pyridinone - Benzenoid - Pyridine - Para-dioxin - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Molecular Weight | 336.300 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 336.111 Da |
| Monoisotopic Mass | 336.111 Da |
| Topological Polar Surface Area | 67.900 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 576.000 |
| 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 |
