RIPK3 inhibitor 18 - Moligand™ , Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of EPH receptor A5;Inhibitor of EPH receptor A8;Inhibitor of EPH receptor B2;Inhibitor of FGR proto-oncogene; Src family tyrosine kinase;Inhibitor of MET p, Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of EPH receptor A5;Inhibitor of EPH receptor A8;Inhibitor of EPH receptor B2;Inhibitor of FGR proto-oncogene; Src family tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine

CAS: R613202 Cat. No.: R613202 PubChem CID: 138393291

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of EPH receptor A5;Inhibitor of EPH receptor A8;Inhibitor of EPH receptor B2;Inhibitor of FGR proto-oncogene; Src family tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine

Names and Identifiers

• Canonical Smiles: O=C(C1CC1)Nc1nccc(c1)Oc1ccc(c(c1C)C)NC(=O)c1cccn(c1=O)c1ccc(cc1)F
• IUPAC Name: N-{4-[(2-cyclopropaneamidopyridin-4-yl)oxy]-2,3-dimethylphenyl}-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• InChIKey: PETCZXAONWLUFT-UHFFFAOYSA-N
• INCHI: 1S/C29H25FN4O4/c1-17-18(2)25(38-22-13-14-31-26(16-22)33-27(35)19-5-6-19)12-11-24(17)32-28(36)23-4-3-15-34(29(23)37)21-9-7-20(30)8-10-21/h3-4,7-16,19H,5-6H2,1-2H3,(H,32,36)(H,31,33,35)
• Isomeric SMILES: CC1=C(C=CC(=C1C)OC2=CC(=NC=C2)NC(=O)C3CC3)NC(=O)C4=CC=CN(C4=O)C5=CC=C(C=C5)F
• PubChem CID: 138393291

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Nicotinamides Polyhalopyridines Phenol ethers N-arylamides Fluorobenzenes 2-halopyridines Imidolactams Fatty amides Cyclopropanecarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Lactams Ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Pyridine carboxylic acid or derivatives - Nicotinamide - Polyhalopyridine - N-arylamide - Phenol ether - 2-halopyridine - Halobenzene - Fluorobenzene - Fatty acyl - Imidolactam - Pyridine - Fatty amide - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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)

EPHA8 Tchem Ephrin type-A receptor 8 (0 Activities)

Discover Target: EPHA8

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

EPHA5 Tchem Ephrin type-A receptor 5 (0 Activities)

Discover Target: EPHA5

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

DDR2 Tchem Discoidin domain-containing receptor 2 (0 Activities)

Discover Target: DDR2

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

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (0 Activities)

Discover Target: RAF1

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

EPHB2 Tchem Ephrin type-B receptor 2 (0 Activities)

Discover Target: EPHB2

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

FGR Tchem Tyrosine-protein kinase Fgr (0 Activities)

Discover Target: FGR

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

MET Tclin Hepatocyte growth factor receptor (0 Activities)

Discover Target: MET

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

RIPK3 Tchem Receptor-interacting serine/threonine-protein kinase 3 (0 Activities)

Discover Target: RIPK3

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

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (0 Activities)

Discover Target: RIPK1

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

MAP4K3 Tchem Mitogen-activated protein kinase kinase kinase kinase 3 (0 Activities)

Discover Target: MAP4K3

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

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)

Discover Target: RIPK2

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

U2OS (164939 Activities)

Explore this target

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

RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (1548 Activities)

Discover Target: RIPK1

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

RIPK3 Tchem Receptor-interacting serine/threonine-protein kinase 3 (468 Activities)

Discover Target: RIPK3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 512.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 512.186 Da
• Monoisotopic Mass: 512.186 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 958.000
• 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