for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
TyK2-IN-2 (Compoud 18) is a potent and selective TYK2 inhibitor with IC 50 s of 7 nM, 0.1 μM and 0.05 μM for TYK2 JH2 , IL-23 and IFNα , respectively. TyK2-IN-2 also inhibits phosphodiesterase 4 (PDE4) with an IC 50 of 62 nM. TyK2-IN-2 can be used for the research of inflammatory and autoimmune diseases
In Vitro
A co-crystal structure of TyK2-IN-2 (Compoud 18) bound to the TYK2 JH2 is solved. First, limited room between C8 and the hinge is seen, consistent with the loss in affinity seen with groups larger than methylamino at this position. There are also hydrogen bonds revealed between the NH of the C8 methylamine and from N1 of the IZP core to the ‘hinge’ (Val690). Additional hydrogen bonds are observed from the oxygen of the C3 amide to Lys642 and to the hinge carbonyl of Glu688 through a bridging water molecule. The pocket proximal to the C3 amide of the TYK2 JH2 domain contains a combination of residues which are largely unique relative to the kinome such as a small residue (Ala671) under the “gatekeeper” (Thr687) and the replacement of the highly kinase-conserved DFG motif by DPG which alters the positioning of the conserved catalytic Lys642 and Asp759. The ability of the C3 amide to fit and bind to this pocket is believed to be a key source of kinome selectivity for TyK2-IN-2 (Compoud 18). MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:Tyk2 JH2 7 nM (IC 50 ) PDE4 62 nM (IC 50 )
| Canonical Smiles | CC1=CC(=CC(=C1)NC2=NN3C(=CN=C3C(=C2)NC)C(=O)N)C |
|---|---|
| IUPAC Name | 6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide |
| InChIKey | SNVFFECYFQEWTL-UHFFFAOYSA-N |
| INCHI | 1S/C16H18N6O/c1-9-4-10(2)6-11(5-9)20-14-7-12(18-3)16-19-8-13(15(17)23)22(16)21-14/h4-8,18H,1-3H3,(H2,17,23)(H,20,21) |
| Isomeric SMILES | CC1=CC(=CC(=C1)NC2=NN3C(=CN=C3C(=C2)NC)C(=O)N)C |
| PubChem CID | 129626433 |
| Molecular Weight | 310.35 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | 2-heteroaryl carboxamides |
| Alternative Parents | m-Xylenes Aniline and substituted anilines Secondary alkylarylamines Carbonylimidazoles Aminopyridazines N-substituted imidazoles Imidolactams Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2-heteroaryl carboxamide - M-xylene - Xylene - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Imidazole-4-carbonyl group - Aminopyridazine - Imidolactam - Benzenoid - Pyridazine - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Imidazole - Azole - Primary carboxylic acid amide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Solubility | DMSO : ≥ 25 mg/mL (80.55 mM) |
|---|---|
| Molecular Weight | 310.350 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 310.154 Da |
| Monoisotopic Mass | 310.154 Da |
| Topological Polar Surface Area | 97.300 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 423.000 |
| 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 |
