RPR260243 - Moligand™ , Activator of K v11.1, CAS No.668463-35-2, Activator of K v11.1

CAS: 668463-35-2 Cat. No.: R613289 PubChem CID: 11466357

GRADE & PURITY Moligand™

Synonyms

A914095 | F85183 | RPR260243 | RPR-260243 | GTPL7657 | (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxo-propyl]-1-[3-(2,3,5-trifluoro-phenyl)-prop-2-ynyl]-piperidine-3-carboxylic acid | (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluoroph

Storage

Room temperature

Specifications

Synonyms

A914095 | F85183 | RPR260243 | RPR-260243 | GTPL7657 | (3R, 4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxo-propyl]-1-[3-(2, 3, 5-trifluoro-phenyl)-prop-2-ynyl]-piperidine-3-carboxylic acid | (3R, 4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2, 3, 5-trifluoroph

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of K v11.1

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=CN=C2C=C1)C(=O)CCC3CCN(CC3C(=O)O)CC#CC4=C(C(=CC(=C4)F)F)F
• IUPAC Name: (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
• InChIKey: VWNMWKSURFWKAL-HXOBKFHXSA-N
• INCHI: 1S/C28H25F3N2O4/c1-37-20-5-6-25-22(15-20)21(8-10-32-25)26(34)7-4-17-9-12-33(16-23(17)28(35)36)11-2-3-18-13-19(29)14-24(30)27(18)31/h5-6,8,10,13-15,17,23H,4,7,9,11-12,16H2,1H3,(H,35,36)/t17-,23+/m1/s1
• Isomeric SMILES: COC1=CC2=C(C=CN=C2C=C1)C(=O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)CC#CC4=C(C(=CC(=C4)F)F)F
• Alternate CAS: 668463-35-2
• PubChem CID: 11466357
• MeSH Entry Terms: (3R,4R)-4-(3-(6-methoxyquinolin-4-yl)-3-oxo-propyl)-1-(3-(2,3,5-trifluoro-phenyl)-prop-2-ynyl)-piperidine-3-carboxylic acid;RPR260243

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Piperidinecarboxylic acids Anisoles Aryl alkyl ketones Alkyl aryl ethers Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Amino acids Trialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Piperidinecarboxylic acid - Anisole - Aryl alkyl ketone - Aryl ketone - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Tertiary aliphatic amine - Ketone - Amino acid - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Amine - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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)

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)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 510.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 510.177 Da
• Monoisotopic Mass: 510.177 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 876.000
• 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