S-Ruxolitinib (INCB018424) - Moligand™, ≥98% , Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2, CAS No.941685-37-6, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2

CAS: 941685-37-6 Cat. No.: S129613 Molecular Weight: 306.37 PubChem CID: 50878566

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-30902 | F85017 | HY-50856A | Ruxolitinib S enantiomer | EX-A4005 | 1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (betaS)- | ruxolitinib-(S) | CCG-265007 | SCHEMBL99225 | (3s)-3-cyclopentyl-3-[4-(7h-pyrrolo[2,3-d]p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AC-30902 | F85017 | HY-50856A | Ruxolitinib S enantiomer | EX-A4005 | 1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2, 3-d]pyrimidin-4-yl)-, (betaS)- | ruxolitinib-(S) | CCG-265007 | SCHEMBL99225 | (3s)-3-cyclopentyl-3-[4-(7h-pyrrolo[2, 3-d]p

Specifications & Purity

Moligand™, ≥98%

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

Mechanism of action

Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770961
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770961
• Canonical Smiles: C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
• IUPAC Name: (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
• InChIKey: HFNKQEVNSGCOJV-HNNXBMFYSA-N
• INCHI: 1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1
• Isomeric SMILES: C1CCC(C1)[C@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
• PubChem CID: 50878566
• Molecular Weight: 306.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• 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: Pyrimidines and pyrimidine derivatives Pyrroles Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrimidine - Heteroaromatic compound - Pyrrole - Pyrazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - 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

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)

TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (2 Activities)

Discover Target: TYK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (2 Activities)

Discover Target: JAK3

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

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 (2 Activities)

Discover Target: JAK2

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

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 61 mg/mL Water 5 mg/mL Ethanol 61 mg/mL
• Melt Point(°C): 138-143ºC
• Molecular Weight: 306.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.159 Da
• Monoisotopic Mass: 306.159 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 453.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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