MK-7145 - Moligand™ , Channel blocker of K ir1.1;Channel blocker of K v11.1, CAS No.1255204-84-2, Channel blocker of K ir1.1;Channel blocker of K v11.1

CAS: 1255204-84-2 Cat. No.: M611920 PubChem CID: 59568713

GRADE & PURITY Moligand™

Synonyms

OCKGFTQIICXDQW-ZEQRLZLVSA-N | 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one | DB11968 | AKOS032946121 | BDBM155921 | SCHEMBL2894681 | example 2A [WO2010129379] | UN

Storage

Room temperature

Specifications

Sinónimos

OCKGFTQIICXDQW-ZEQRLZLVSA-N | 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one | DB11968 | AKOS032946121 | BDBM155921 | SCHEMBL2894681 | example 2A [WO2010129379] | UN

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

CHANNEL BLOCKER

Mecanismo de acción

Channel blocker of K ir1.1;Channel blocker of K v11.1

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC2=C1COC2=O)C(CN3CCN(CC3)CC(C4=C(C5=C(C=C4)C(=O)OC5)C)O)O
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• InChIKey: OCKGFTQIICXDQW-ZEQRLZLVSA-N
• INCHI: 1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1
• Isómeros SMILES: CC1=C(C=CC2=C1COC2=O)[C@H](CN3CCN(CC3)C[C@@H](C4=C(C5=C(C=C4)C(=O)OC5)C)O)O
• CAS alternativo: 1255204-84-2
• PubChem CID: 59568713
• Términos de entrada MeSH: 5,5'-(piperazine-1,4-diylbis(1-hydroxyethane-2,1-diyl))bis(4-methylisobenzofuran-1(3H)-one);MK-7145

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: N-alkylpiperazines Aralkylamines Benzenoids Trialkylamines Secondary alcohols Lactones Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Benzenoid - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Lactone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Amine - Aromatic alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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

Objetivos asociados (humanos)

SLC6A4 Tclin Sodium-dependent serotonin transporter (1 Activities)

Discover Target: SLC6A4

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (0 Activities)

Discover Target: KCNH2

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

KCNJ1 Tchem ATP-sensitive inward rectifier potassium channel 1 (3 Activities)

Discover Target: KCNJ1

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

KCNJ1 Tchem ATP-sensitive inward rectifier potassium channel 1 (862 Activities)

Discover Target: KCNJ1

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

KCNJ4 Tchem Inward rectifier potassium channel 4 (7 Activities)

Discover Target: KCNJ4

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

KCNJ10 Tbio ATP-sensitive inward rectifier potassium channel 10 (10 Activities)

Discover Target: KCNJ10

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

Objetivos asociados (no humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Sstr1 Somatostatin receptor 1 (1 Activities)

Discover Target: Sstr1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Kcnj2 Inward rectifier potassium channel 2 (11 Activities)

Discover Target: Kcnj2

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 466.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 466.21 Da
• Monoisotopic Mass: 466.21 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 694.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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