Itacitinib adipate , CAS No.1334302-63-4

CAS: 1334302-63-4 Cat. No.: I648392 Formula: C₃₂H₃₃F₄N₉O₅ Molecular Weight: 699.66 PubChem CID: 67390313

Synonyms

A903004 | 1334302-63-4 | UNII-XZG407XE0Y | 3-azetidineacetonitrile,1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(1h-pyrrolo[2,3-b]pyridin-4-yl)-1h-pyrazol-1-yl]-,hexanedioicacidsalt | SCHEMBL2392474 | D10945 | AKOS03023801

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Itacitinib adipate is an orally bioavailable and selective JAK1 inhibitor which has been tested for efficacy and safety in a phase II trial in myelofibrosis.

Form:Solid

IC50& Target:JAK1

Specifications

Synonyms

A903004 | 1334302-63-4 | UNII-XZG407XE0Y | 3-azetidineacetonitrile,1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(1h-pyrrolo[2,3-b]pyridin-4-yl)-1h-pyrazol-1-yl]-,hexanedioicacidsalt | SCHEMBL2392474 | D10945 | AKOS03023801

Biochemical and Physiological Mechanisms

Itacitinib adipate is an orally bioavailable and selective JAK1 inhibitor which has been tested for efficacy and safety in a phase II trial in myelofibrosis.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Canonical 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.C(CCC(=O)O)CC(=O)O

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;hexanedioic acid

InChIKey

CEGWJIQFBNFMHQ-UHFFFAOYSA-N

INCHI

1S/C26H23F4N9O.C6H10O4/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;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)

Isomeric 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.C(CCC(=O)O)CC(=O)O

Alternate CAS

1334302-63-4

PubChem CID

67390313

Molecular Weight

699.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Medium-chain fatty acids Aminopiperidines Aryl fluorides Dicarboxylic acids and derivatives Pyrimidines and pyrimidine derivatives Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Pyrroles Pyrazoles Amino acids and derivatives Azetidines Trialkylamines Carboxylic acids Azacyclic compounds Nitriles Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Not available
• Substituents: Pyridine carboxylic acid or derivatives - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - N-acyl-piperidine - Medium-chain fatty acid - 4-aminopiperidine - Dicarboxylic acid or derivatives - Pyrimidine - Aryl fluoride - Piperidine - Aryl halide - Fatty acid - Fatty acyl - Pyrazole - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrole - Azole - Heteroaromatic compound - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carbonitrile - Azacycle - Nitrile - Carboxylic acid - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 137.5 mg/mL (196.52 mM)
• Molecular Weight: 699.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 10
• Exact Mass: 699.254 Da
• Monoisotopic Mass: 699.254 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1090.000
• 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: 2

XLogP3

Frequently Asked Questions

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 1334302-63-4, the molecular formula is C32H33F4N9O5, and the molecular weight is 699.66 g/mol. InChIKey CEGWJIQFBNFMHQ-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.