clofilium - Moligand™ , Channel blocker of K 2P5.1;Channel blocker of K Na1.1;Channel blocker of K Na1.2;Channel blocker of K v10.1;Channel blocker of K v1.5, CAS No.68379-02-2, Channel blocker of K 2P5.1;Channel blocker of K Na1.1;Channel blocker of K Na1.2;Channel blocker of K v10.1;Channel blocker of K v1.5

CAS: 68379-02-2 Cat. No.: C608594 PubChem CID: 2798

GRADE & PURITY Moligand™

Synonyms

GTPL2507 | Prestwick1_000319 | AC1L1EHQ | NCGC00168464-01 | BSPBio_000318 | Clofilium ion | Clofilium cation | benzenebutanaminium, 4-chloro-n,n-diethyl-n-heptyl | 4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium | UNII-847G178BMC | SMR001233522 | (4-(P-CH

Storage

Room temperature

Specifications

Sinónimos

GTPL2507 | Prestwick1_000319 | AC1L1EHQ | NCGC00168464-01 | BSPBio_000318 | Clofilium ion | Clofilium cation | benzenebutanaminium, 4-chloro-n,n-diethyl-n-heptyl | 4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium | UNII-847G178BMC | SMR001233522 | (4-(P-CH

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

CHANNEL BLOCKER

Mecanismo de ação

Channel blocker of K 2P5.1;Channel blocker of K Na1.1;Channel blocker of K Na1.2;Channel blocker of K v10.1;Channel blocker of K v1.5

Nomes e identificadores

• Sorrisos canónicos: CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
• IUPAC Name: 4-(4-chlorophenyl)butyl-diethyl-heptylazanium
• InChIKey: WPSYTTKBGAZSCX-UHFFFAOYSA-N
• INCHI: 1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
• SMILES isoméricas: CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl
• PubChem CID: 2798

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Chlorobenzenes Aralkylamines Aryl chlorides Tetraalkylammonium salts Organopnictogen compounds Organochlorides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Quaternary ammonium salt - Tetraalkylammonium salt - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: organic amino compound - benzenes

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

Alvos associados (humanos)

KCNK5 Tchem Potassium channel subfamily K member 5 (1 Activities)

Discover Target: KCNK5

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

KCNH1 Tclin Potassium voltage-gated channel subfamily H member 1 (1 Activities)

Discover Target: KCNH1

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

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

KCNT1 Tchem Potassium channel subfamily T member 1 (0 Activities)

Discover Target: KCNT1

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

KCNT2 Tchem Potassium channel subfamily T member 2 (0 Activities)

Discover Target: KCNT2

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

KCNA5 Tclin Potassium voltage-gated channel subfamily A member 5 (1 Activities)

Discover Target: KCNA5

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Cavia porcellus (23802 Activities)

Explore this target

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

Canis familiaris (36305 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 339.000 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 13
• Exact Mass: 338.261 Da
• Monoisotopic Mass: 338.261 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 267.000
• 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