Delgocitinib - Moligand™ , CAS No.1263774-59-9

CAS: 1263774-59-9 Cat. No.: D651411 Molecular Weight: 310.35 EC Number: 849-957-3 PubChem CID: 50914062
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GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
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
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
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Status
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1mg
D651411-1mg
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$368.90
5mg
D651411-5mg
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10mg
D651411-10mg
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Why this grade

Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

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 )

Specifications

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
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™
Action Type
INHIBITOR
Names and Identifiers
Canonical SmilesCC1CN(C12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
IUPAC Name3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
InChIKeyLOWWYYZBZNSPDT-ZBEGNZNMSA-N
INCHI1S/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
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

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
SubclassPyrrolo[2,3-d]pyrimidines
Intermediate Tree Nodes Not available
Direct ParentPyrrolo[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 FrameworkAromatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
JAK3 Tclin Tyrosine-protein kinase JAK3 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
JAK1 Tclin Tyrosine-protein kinase JAK1 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
JAK2 Tclin Tyrosine-protein kinase JAK2 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK3 Tclin JAK3/JAK1 (270 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK1 Tclin JAK2/JAK1 (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK1 Tclin JAK1/TYK2 (259 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : ≥ 58 mg/mL (186.89 mM)
Molecular Weight310.350 g/mol
XLogP31.100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass310.154 Da
Monoisotopic Mass310.154 Da
Topological Polar Surface Area88.900 Ų
Heavy Atom Count23
Formal Charge0
Complexity544.000
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
References
1. Pingfeng Fu, Xiaofeng Lin, Gen Li, Zihao Chen, Hua Peng.  (2018)  Degradation of Thiol Collectors Using Ozone at a Low Dosage: Kinetics, Mineralization, Ozone Utilization, and Changes of Biodegradability and Water Quality Parameters.  Minerals,  (11): (477).  [PMID:] [10.3390/min8110477]
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