(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one - Moligand™ , Inhibitor of AXL receptor tyrosine kinase;Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyr, Inhibitor of AXL receptor tyrosine kinase;Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibito

CAS: Z609462 Cat. No.: Z609462 PubChem CID: 10433653

GRADE & PURITY Moligand™

Synonyms

GTPL9905 | 2H-Indol-2-one, 5-((1-ethyl-4-piperidinyl)amino)-3-((3-fluorophenyl)(4-methyl-1H-imidazol-2-yl)methylene)-1,3-dihydro-, (3Z)- | SCHEMBL13586874 | BDBM50421033 | EX-A3204 | 2H-Indol-2-one, 5-((1-ethyl-4-piperidinyl)amino)-3-((3-fluorophenyl)(5-m

Storage

Room temperature

Specifications

Synonyms

GTPL9905 | 2H-Indol-2-one, 5-((1-ethyl-4-piperidinyl)amino)-3-((3-fluorophenyl)(4-methyl-1H-imidazol-2-yl)methylene)-1, 3-dihydro-, (3Z)- | SCHEMBL13586874 | BDBM50421033 | EX-A3204 | 2H-Indol-2-one, 5-((1-ethyl-4-piperidinyl)amino)-3-((3-fluorophenyl)(5-m

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of AXL receptor tyrosine kinase;Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibito

Names and Identifiers

• Canonical Smiles: CCN1CCC(CC1)Nc1ccc2c(c1)/C(=C(/c1ncc([nH]1)C)\c1cccc(c1)F)/C(=O)N2
• IUPAC Name: (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
• InChIKey: DMQYDVBIPXAAJA-VHXPQNKSSA-N
• INCHI: 1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-
• Isomeric SMILES: CCN1CCC(CC1)NC2=CC\3=C(C=C2)NC(=O)/C3=C(/C4=CC(=CC=C4)F)\C5=NC=C(N5)C
• PubChem CID: 10433653

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes Aminopiperidines Aryl fluorides Imidazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Piperidine - Aryl fluoride - Aryl halide - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid derivative - Secondary amine - Azacycle - Amine - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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)

MST1R Tchem Macrophage-stimulating protein receptor (0 Activities)

Discover Target: MST1R

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FLT4 Tclin Vascular endothelial growth factor receptor 3 (0 Activities)

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FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (0 Activities)

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FGFR1 Tclin Fibroblast growth factor receptor 1 (1 Activities)

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MET Tclin Hepatocyte growth factor receptor (0 Activities)

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TEK Tclin Angiopoietin-1 receptor (0 Activities)

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PDGFRA Tclin Platelet-derived growth factor receptor alpha (1 Activities)

Discover Target: PDGFRA

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PDGFRB Tclin Platelet-derived growth factor receptor beta (0 Activities)

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FLT1 Tclin Vascular endothelial growth factor receptor 1 (1 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (1 Activities)

Discover Target: KDR

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AXL Tchem Tyrosine-protein kinase receptor UFO (0 Activities)

Discover Target: AXL

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

KIT Tclin Mast/stem cell growth factor receptor Kit (0 Activities)

Discover Target: KIT

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Chemical and Physical Properties

• Molecular Weight: 445.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 445.228 Da
• Monoisotopic Mass: 445.228 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 736.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1