ICA-105574 - Moligand™, ≥98% , Gating inhibitor of K v10.1;Activator of K v11.1, CAS No.316146-57-3, Gating inhibitor of K v10.1;Activator of K v11.1

CAS: 316146-57-3 Cat. No.: I413105 Molecular Weight: 334.33 EC Number: 658-436-8

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-nitro-N-(4-phenoxyphenyl)benzamide | 3-nitro-N-[4-phenoxyphenyl]-benzamide | AKOS001414914 | EX-A4991 | STL377841 | GTPL7656 | ICA105574 | ICA-105574 | ICA-105574, >=98% (HPLC) | ICA 105574 | 3-nitro-N-[4-(phenoxy)phenyl]benzamide | AC-36972 | DTXSID803

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ICA-105574 (ICA, 3-nitro-N-[4-phenoxyphenyl]-benzamide) is an activator of hERG that binds to the channel to remove inactivation, thus increasing peak current amplitude and shortening the action potential. ICA-105574 also modulates activation kinetics of the channel.

Specifications

Synonyms

3-nitro-N-(4-phenoxyphenyl)benzamide | 3-nitro-N-[4-phenoxyphenyl]-benzamide | AKOS001414914 | EX-A4991 | STL377841 | GTPL7656 | ICA105574 | ICA-105574 | ICA-105574, >=98% (HPLC) | ICA 105574 | 3-nitro-N-[4-(phenoxy)phenyl]benzamide | AC-36972 | DTXSID803

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ICA-105574 (ICA, 3-nitro-N-[4-phenoxyphenyl]-benzamide) is an activator of hERG that binds to the channel to remove inactivation, thus increasing peak current amplitude and shortening the action potential. ICA-105574 also modulates activation kinetics of

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ACTIVATOR, GATING INHIBITOR

Mechanism of action

Gating inhibitor of K v10.1;Activator of K v11.1

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: 3-nitro-N-(4-phenoxyphenyl)benzamide
• InChIKey: GDWKBKTVROCPNZ-UHFFFAOYSA-N
• INCHI: 1S/C19H14N2O4/c22-19(14-5-4-6-16(13-14)21(23)24)20-15-9-11-18(12-10-15)25-17-7-2-1-3-8-17/h1-13H,(H,20,22)
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• Molecular Weight: 334.33
• Reaxy-Rn: 24126916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24126916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diphenylethers Diarylethers Benzamides Nitrobenzenes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Diphenylether - Diaryl ether - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

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 (1 Activities)

Discover Target: KCNH2

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 334.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 334.095 Da
• Monoisotopic Mass: 334.095 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 451.000
• 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