DIOA - Moligand™ , Inhibitor of K-Cl cotransporter 1;Inhibitor of K-Cl cotransporter 2;Inhibitor of K-Cl cotransporter 3;Inhibitor of K-Cl cotransporter 4, CAS No.81166-34-9, Inhibitor of K-Cl cotransporter 1;Inhibitor of K-Cl cotransporter 2;Inhibitor of K-Cl cotransporter 3;Inhibitor of K-Cl cotransporter 4

CAS: 81166-34-9 Cat. No.: D609903 PubChem CID: 5017

GRADE & PURITY Moligand™

Synonyms

(+)[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]acetic acid | DTXSID40909922 | SCHEMBL11026309 | 2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid | dihydroindenyl-oxyalkanoic acid | Dioa |

Storage

Room temperature

Specifications

Synonyms

(+)[(2-butyl-6, 7-dichloro-2-cyclopentyl-2, 3-dihydro-1-oxo-1H-inden-5-yl)oxy]acetic acid | DTXSID40909922 | SCHEMBL11026309 | 2-[(2-butyl-6, 7-dichloro-2-cyclopentyl-1-oxo-2, 3-dihydro-1H-inden-5-yl)oxy]acetic acid | dihydroindenyl-oxyalkanoic acid | Dioa |

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of K-Cl cotransporter 1;Inhibitor of K-Cl cotransporter 2;Inhibitor of K-Cl cotransporter 3;Inhibitor of K-Cl cotransporter 4

Names and Identifiers

• Canonical Smiles: CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCC(=O)O)Cl)C1CCCC1
• IUPAC Name: 2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
• InChIKey: YAWWQIFONIPBKT-UHFFFAOYSA-N
• INCHI: 1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)
• Isomeric SMILES: CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
• PubChem CID: 5017

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: Indanones
• Alternative Parents: Phenoxyacetic acid derivatives Aryl alkyl ketones Alkyl aryl ethers Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxyacetate - Indanone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone 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)

SLC12A5 Tchem Solute carrier family 12 member 5 (0 Activities)

Discover Target: SLC12A5

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

SLC12A7 Tbio Solute carrier family 12 member 7 (0 Activities)

Discover Target: SLC12A7

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

SLC12A4 Tbio Solute carrier family 12 member 4 (0 Activities)

Discover Target: SLC12A4

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

SLC12A6 Tbio Solute carrier family 12 member 6 (0 Activities)

Discover Target: SLC12A6

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

Associated Targets(non-human)

Felis catus (3858 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 399.300 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 398.105 Da
• Monoisotopic Mass: 398.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1