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Delgocitinib , CAS No.1263774-59-9

1 Citations COA COA
In stock
Item Number
D651411
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D651411-1mg
1mg
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$210.90
D651411-5mg
5mg
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$650.90
D651411-10mg
10mg
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View related series
Epigenetics (1496) Histone Modification (1379) JAK (149) JAK/STAT Signaling (507) Non-receptor Tyrosine Kinase (643) Protein Tyrosine Kinase/RTK (1314) Stem Cell/Wnt (1019)

Basic Description

Synonyms 1,6-Diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3S,4R)- | FT-0766124 | 1,6-DIAZASPIRO(3.4)OCTANE-1-PROPANENITRILE, 3-METHYL-.BETA.-OXO-6-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (3S,4R)- | AKOS040741622 | EX
Specifications & Purity Moligand™
Biochemical and Physiological Mechanisms Delgocitinib (JTE-052) is a specific JAK inhibitor with IC 50 s of 2.8, 2.6, 13 and 58 nM for JAK1 , JAK2 , JAK3 and Tyk2 , respectively.
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.
Grade Moligand™
Product Description

Delgocitinib (JTE-052) is a specific JAK inhibitor with IC 50 s of 2.8, 2.6, 13 and 58 nM for JAK1 , JAK2 , JAK3 and Tyk2 , respectively

In Vitro

In the enzymatic assays, Delgocitinib potently inhibits all of the JAK subtypes with IC 50 values of 2.8±0.6, 2.6±0.2, 13±0 and 58±9 nM for JAK1, JAK2, JAK3 and Tyk2, respectively. Lineweaver-Burk plots show that the inhibition mode of Delgocitinib toward all JAKs is competitive with ATP with K i values of 2.1±0.3, 1.7±0.0, 5.5±0.3 and 14±1 nM for JAK1, JAK2, JAK3 and Tyk2, respectively. In these cell-based cytokine signaling assays, Delgocitinib inhibits the phosphorylation of Stat proteins induced by IL-2, IL-6, IL-23, GM-CSF, and IFN-α with IC 50 values of 40±9, 33±14, 84±11, 304±22 and 18±3 nM, respectively. Delgocitinib also inhibits IL-2-induced proliferation of T cells in a concentration-dependent manner (IC 50 =8.9±3.6 nM), and its potency is similar to that of CP-690550 (IC 50 =16 nM). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Delgocitinib decreases the IFN-γ production, but the potency of the 1-h prior administration is higher than that of the 6-h prior administration (ED 50 =0.24 versus 1.3 mg/kg). In the administration from day 1, Delgocitinib prevents the development of hind paw swelling and histological changes of inflammatory cell infiltration and synovial cell hyperplasia. Delgocitinib inhibits radiographic and histological changes of bone destruction and cartilage destruction. In the administration from day 15, Delgocitinib decreases the paw swelling in a dose-dependent manner. In addition, Delgocitinib ameliorates the inflammatory cell infiltration, synovial cell hyperplasia, and cartilage/bone destructions in the histological and radiographic examinations at the end of the study . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:JAK2 2.6 nM (IC 50 ) JAK1 2.8 nM (IC 50 ) JAK3 13 nM (IC 50 ) Tyk2 58 nM (IC 50 )

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Pyrrolopyrimidines
Subclass Pyrrolo[2,3-d]pyrimidines
Intermediate Tree Nodes Not available
Direct Parent Pyrrolo[2,3-d]pyrimidines
Alternative Parents Dialkylarylamines  Aminopyrimidines and derivatives  Imidolactams  Tertiary carboxylic acid amides  Pyrrolidines  Pyrroles  Heteroaromatic compounds  Azetidines  Amino acids and derivatives  Nitriles  Azacyclic compounds  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Imidolactam - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary amine - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Cyanide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
External Descriptors Not available

Associated Targets(Human)

TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
JAK3 Tclin Tyrosine-protein kinase JAK3 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
JAK1 Tclin Tyrosine-protein kinase JAK1 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
JAK2 Tclin Tyrosine-protein kinase JAK2 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK3 Tclin JAK3/JAK1 (270 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK1 Tclin JAK2/JAK1 (79 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK1 Tclin JAK1/TYK2 (259 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
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 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
INCHI InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
InChIKey LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Smiles CC1CN(C12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
Isomeric SMILES C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
Alternate CAS 1263774-59-9
PubChem CID 50914062
MeSH Entry Terms 1,6-Diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3S,4R)-;3-((3S,4R)-3-methyl-6-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1,6-diazaspiro(3.4)octan-1-yl)-3-oxopropanenitrile;delgocitinib;JTE-052
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 : ≥ 58 mg/mL (186.89 mM)
Molecular Weight 310.350 g/mol
XLogP3 1.100
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 2
Exact Mass 310.154 Da
Monoisotopic Mass 310.154 Da
Topological Polar Surface Area 88.900 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 544.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
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

Solution Calculators

Reviews

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