1,3-Indandione, 2-(1-ethyl-4(1H)-pyridinylidene)- , CAS No.49803-30-7

CAS: 49803-30-7 Cat. No.: I668147 Molecular Weight: 251.28

Synonyms

1,3-Indandione, 2-(1-ethyl-4(1H)-pyridinylidene)- | MLS000105604 | SMR000102582 | BRN 1534418 | REGID_for_CID_5152 | 2-(1-ethylpyridin-4-ylidene)indene-1,3-dione | 2-(1-Ethyl-4(1H)-pyridinylidene)-1,3-indandione | 2-(1-Ethyl-4(1H)-pyridinylidene)-1H-inden

Storage

Room temperature

Specifications

Synonyms

1, 3-Indandione, 2-(1-ethyl-4(1H)-pyridinylidene)- | MLS000105604 | SMR000102582 | BRN 1534418 | REGID_for_CID_5152 | 2-(1-ethylpyridin-4-ylidene)indene-1, 3-dione | 2-(1-Ethyl-4(1H)-pyridinylidene)-1, 3-indandione | 2-(1-Ethyl-4(1H)-pyridinylidene)-1H-inden

Storage

Room temperature

Product Properties

• ALogP: 2.6

Names and Identifiers

• Canonical Smiles: CCN1C=CC(=C2C(=O)C3=CC=CC=C3C2=O)C=C1
• IUPAC Name: 2-(1-ethylpyridin-4-ylidene)indene-1,3-dione
• InChIKey: XHNFURAQPBTAFS-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3
• Isomeric SMILES: CCN1C=CC(=C2C(=O)C3=CC=CC=C3C2=O)C=C1
• Molecular Weight: 251.28
• Reaxy-Rn: 1534418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1534418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl ketones Dihydropyridines Trialkylamines Enamines Azacyclic compounds Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indanedione - Aryl ketone - Dihydropyridine - Hydropyridine - Ketone - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Enamine - Azacycle - Allylamine - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone 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)

KLF5 Tchem Krueppel-like factor 5 (1 Activities)

Discover Target: KLF5

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

GLA Tclin Alpha-galactosidase A (5444 Activities)

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HT-1080 (3966 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

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

KLF5 Tchem Kruppel-like factor 5 (178 Activities)

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

NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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

RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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microRNA 21 (64692 Activities)

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XBP1 Tchem X-box-binding protein 1 (1001 Activities)

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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

Associated Targets(non-human)

Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

Discover Target: Pkm

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

Plasmodium falciparum (966862 Activities)

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Luciferase (58 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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

Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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PYK Pyruvate kinase (6726 Activities)

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

pfk 6-phospho-1-fructokinase (7870 Activities)

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

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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FTL Ferritin light chain (43324 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)

Discover Target: Ddit3

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

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 251.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.095 Da
• Monoisotopic Mass: 251.095 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 471.000
• 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