Itacitinib (INCB39110) - Moligand™, ≥97% , Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2, CAS No.1334298-90-6, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2

CAS: 1334298-90-6 Cat. No.: I413838 Formula: C₂₆H₂₃F₄N₉O Peso molecolare: 553.51

GRADE & PURITY Moligand™, ≥97%

Synonyms

1334298-90-6 | Itacitinib (USAN/INN) | Itacitinib | BCP13794 | 1651228-00-0 | 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile | HY-W018392 | 19J3781LPM

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

1334298-90-6 | Itacitinib (USAN/INN) | Itacitinib | BCP13794 | 1651228-00-0 | 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile | HY-W018392 | 19J3781LPM

Specifiche e purezza

Moligand™, ≥97%

Meccanismi biochimici e fisiologici

Itacitinib(INCB39110) is an orally bioavailable inhibitor of Janus-associated kinase 1 (JAK1) with potential antineoplastic activity.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2

Purezza

≥97%

Proprietà del prodotto

ALogP

1.6

Nomi e identificatori

Pubchem Sid

488201587

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201587

Sorrisi canonici

C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F

IUPAC Name

2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

InChIKey

KTBSXLIQKWEBRB-UHFFFAOYSA-N

INCHI

1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)

Isomeri SMILES

C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F

CAS alternativo

1651228-00-0,1334298-90-6

Termini MeSH

(1-(1-(3-Fluoro-2-(trifluoromethyl)isonicotinoyl)-4-piperidinyl)-3-(4-(1H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidinyl)acetonitrile;itacitinib

Peso molecolare

553.51

Reaxy-Rn

21759601

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21759601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines N-acylpiperidines Aminopiperidines Pyrimidines and pyrimidine derivatives Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Pyrroles Pyrazoles Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azetidines Azacyclic compounds Nitriles Organofluorides Alkyl fluorides Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - N-acyl-piperidine - Pyridine carboxylic acid or derivatives - Pyrrolopyrimidine - 4-aminopiperidine - Aryl fluoride - Aryl halide - Piperidine - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous halide - Pyrazole - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Amine - Organic oxide - Alkyl halide - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organofluoride - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• External Descriptors: Not available

Data sources

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

Obiettivi associati (umani)

JAK1 Tclin Tyrosine-protein kinase JAK1 (1 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (1 Activities)

Discover Target: JAK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (180.66 mM); Ethanol: 100 mg/mL (180.66 mM); Water: Insoluble
• Peso molecolare: 553.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 553.196 Da
• Monoisotopic Mass: 553.196 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 977.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1334298-90-6, the molecular formula is C26H23F4N9O, and the molecular weight is 553.51 g/mol. InChIKey KTBSXLIQKWEBRB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.