Cerdulatinib - Moligand™, 10mM in DMSO , Tyrosine-protein kinase TYK2 inhibitor, CAS No.1198300-79-6, Tyrosine-protein kinase TYK2 inhibitor

CAS: 1198300-79-6 Cat. No.: C420879 Molecular Weight: 445.54

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

HY-15999 | s3566 | AS-56368 | Q27075860 | Cerdulatinib | PRT2070 | PRT-2070 | Z1509507773 | RVT-502 | 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide | SB16931 | 2,4,6-trinitro-toluene | AKOS026750510 | Ce

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Cerdulatinib (PRT062070, PRT2070) is a potent and selective inhibitor of Tyk2 with IC50 of 0.5 nM. Cerdulatinib is also a dual inhibitor of JAK and SYK with IC50 of 12 nM, 6 nM, 8 nM and 32 nM for JAK1, JAK2, JAK3 and SYK, respectively.

Specifications

Synonyms

HY-15999 | s3566 | AS-56368 | Q27075860 | Cerdulatinib | PRT2070 | PRT-2070 | Z1509507773 | RVT-502 | 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide | SB16931 | 2, 4, 6-trinitro-toluene | AKOS026750510 | Ce

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Cerdulatinib (PRT062070, PRT2070) is a potent and selective inhibitor of Tyk2 with IC50 of 0.5 nM. Cerdulatinib is also a dual inhibitor of JAK and SYK with IC50 of 12 nM, 6 nM, 8 nM and 32 nM for JAK1, JAK2, JAK3 and SYK, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Tyrosine-protein kinase TYK2 inhibitor

Names and Identifiers

• Canonical Smiles: CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N
• IUPAC Name: 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• InChIKey: BGLPECHZZQDNCD-UHFFFAOYSA-N
• INCHI: 1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
• Isomeric SMILES: CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N
• Molecular Weight: 445.54
• Reaxy-Rn: 19733825
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19733825&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Pyrimidinecarboxamides Aniline and substituted anilines Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Organic sulfonamides Imidolactams Vinylogous amides Heteroaromatic compounds Sulfonyls Amino acids and derivatives Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Organic sulfonic acid amide - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Vinylogous amide - Organosulfonic acid or derivatives - Sulfonyl - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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)

CSF1R Tclin Macrophage colony-stimulating factor 1 receptor (1 Activities)

Discover Target: CSF1R

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

STK4 Tchem Serine/threonine-protein kinase 4 (1 Activities)

Discover Target: STK4

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

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 (2 Activities)

Discover Target: JAK3

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

SYK Tclin Tyrosine-protein kinase SYK (1 Activities)

Discover Target: SYK

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (2 Activities)

Discover Target: JAK1

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

NUAK1 Tchem NUAK family SNF1-like kinase 1 (1 Activities)

Discover Target: NUAK1

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)

MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (1 Activities)

Discover Target: MAP3K9

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

NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)

Discover Target: NUAK1

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

• Molecular Weight: 445.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 445.19 Da
• Monoisotopic Mass: 445.19 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 711.000
• 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