oclacitinib - Moligand™ , Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2, CAS No.1208319-26-9, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2;Inhibitor of Janus kinase 3;Inhibitor of tyrosine kinase 2

CAS: 1208319-26-9 Cat. No.: O612457 Formula: C₁₅H₂₃N₅O₂S Molecular Weight: 337.44 EC Number: 950-980-7 PubChem CID: 44631938

GRADE & PURITY Moligand™

Synonyms

D10141 | N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide | OCLACITINIB [INN] | MFCD25976611 | PF-03394197(Oclacitinib) | AC-32992 | AKOS026750309 | NCGC00390707-08 | SCHEMBL261673 | N-METHYL(TRANS-4-(METHYL(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

D10141 | N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide | OCLACITINIB [INN] | MFCD25976611 | PF-03394197(Oclacitinib) | AC-32992 | AKOS026750309 | NCGC00390707-08 | SCHEMBL261673 | N-METHYL(TRANS-4-(METHYL(

Specifications & Purity

Moligand™

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

Names and Identifiers

Pubchem Sid

528771328

Canonical Smiles

CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3

IUPAC Name

N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

InChIKey

HJWLJNBZVZDLAQ-UHFFFAOYSA-N

INCHI

1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)

Isomeric SMILES

CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3

Alternate CAS

1208319-26-9

PubChem CID

44631938

MeSH Entry Terms

apoquel;oclacitinib

Molecular Weight

337.44

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: Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Organic sulfonamides Imidolactams Pyrroles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen 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 (1 Activities)

Discover Target: TYK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (1 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (4 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (4 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

Associated Targets(non-human)

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: 55 mg/mL (162.99 mM)
• Molecular Weight: 337.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 337.157 Da
• Monoisotopic Mass: 337.157 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• 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