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TyK2-IN-2 , CAS No.2098466-94-3

COA

Cas Number: 2098466-94-3
Molecular Weight: 310.35
PubChem CID: 129626433

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Item Number

T646306

Grouped product items
SKU	Size	Availability	Price
T646306-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$180.90
T646306-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$540.90
T646306-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$780.90
T646306-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,340.90
T646306-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,360.90

View related series

Epigenetics (1496) Histone Modification (1379) JAK (149) JAK/STAT Signaling (507) Metabolic Enzyme/Protease (4860) Non-receptor Tyrosine Kinase (643) Nucleic Acid Metabolism (395) Phosphodiesterase (PDE) (252) Protein Tyrosine Kinase/RTK (1314) Stem Cell/Wnt (1019)

Basic Description

Biochemical and Physiological Mechanisms	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
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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 )

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Carboxylic acid derivatives
      - Level5 Carboxylic acid amides
        Level6 2-heteroaryl carboxamides

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
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (1 Activities)

Discover Target: TYK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE4D Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4D (1 Activities)

Discover Target: PDE4D

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)

Discover Target: TYK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	6-(3,5-dimethylanilino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
INCHI	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)
InChIKey	SNVFFECYFQEWTL-UHFFFAOYSA-N
Smiles	CC1=CC(=CC(=C1)NC2=NN3C(=CN=C3C(=C2)NC)C(=O)N)C
Isomeric SMILES	CC1=CC(=CC(=C1)NC2=NN3C(=CN=C3C(=C2)NC)C(=O)N)C
PubChem CID	129626433
Molecular Weight	310.35

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

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 Å²
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

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