MAPK13-IN-1 - Moligand™ , Inhibitor of mitogen-activated protein kinase 13;Inhibitor of mitogen-activated protein kinase 14, CAS No.M611730, Inhibitor of mitogen-activated protein kinase 13;Inhibitor of mitogen-activated protein kinase 14

CAS: M611730 Cat. No.: M611730 PubChem CID: 17941505

GRADE & PURITY Moligand™

Synonyms

compound 61 [WO2014015056A2]

Storage

Room temperature

Specifications

Synonyms

compound 61 [WO2014015056A2]

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of mitogen-activated protein kinase 13;Inhibitor of mitogen-activated protein kinase 14

Names and Identifiers

• Canonical Smiles: O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Oc1ccncc1
• IUPAC Name: 1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea
• InChIKey: MHSLDASSAFCCDO-UHFFFAOYSA-N
• INCHI: 1S/C20H23N5O2/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)
• Isomeric SMILES: CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)OC3=CC=NC=C3)C
• PubChem CID: 17941505

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: N-phenylureas Phenoxy compounds Phenol ethers Pyridines and derivatives Pyrazoles Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Urea - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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)

MAPK13 Tchem Mitogen-activated protein kinase 13 (0 Activities)

Discover Target: MAPK13

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

MAPK14 Tchem Mitogen-activated protein kinase 14 (0 Activities)

Discover Target: MAPK14

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

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

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

MAPK13 Tchem MAP kinase p38 delta (2605 Activities)

Discover Target: MAPK13

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 365.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 365.185 Da
• Monoisotopic Mass: 365.185 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 481.000
• 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