NS13001 - Moligand™, ≥97% , Activator of K Ca2.2;Activator of K Ca2.3, CAS No.1063331-94-1, Activator of K Ca2.2;Activator of K Ca2.3

CAS: 1063331-94-1 Cat. No.: N412979 Molecular Weight: 353.8

GRADE & PURITY Moligand™, ≥97%

Synonyms

EX-A4859 | BCP15598 | AS-48591 | ns13001 | N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine | NS-13001 | NS13001;NS13001 | AC-36675 | DVQOPNIPUIOXHU-UHFFFAOYSA-N | F51669 | HY-102070 | A925118 | 1063331-94-1 | SCHEMBL183176 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

NS13001 is a potent, selective, orally active allosteric positive modulator of SK channels (small conductance calcium-activated potassium channels) with EC50 of 1.8 μM and 0.14 μM for SK2 and SK3, respectively.

Specifications

Synonyms

EX-A4859 | BCP15598 | AS-48591 | ns13001 | N-(4-chlorophenyl)-2-(3, 5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine | NS-13001 | NS13001;NS13001 | AC-36675 | DVQOPNIPUIOXHU-UHFFFAOYSA-N | F51669 | HY-102070 | A925118 | 1063331-94-1 | SCHEMBL183176 |

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

NS13001 is a potent, selective, orally active allosteric positive modulator of SK channels (small conductance calcium-activated potassium channels) with EC50 of 1.8 μM and 0.14 μM for SK2 and SK3, respectively.

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

Mechanism of action

Activator of K Ca2.2;Activator of K Ca2.3

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1C2=NC(=C3C(=N2)N(C=N3)C)NC4=CC=C(C=C4)Cl)C
• IUPAC Name: N-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-9-methylpurin-6-amine
• InChIKey: DVQOPNIPUIOXHU-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)
• Isomeric SMILES: CC1=CC(=NN1C2=NC(=C3C(=N2)N(C=N3)C)NC4=CC=C(C=C4)Cl)C
• Alternate CAS: 1063331-94-1
• MeSH Entry Terms: 4-(chlorophenyl)-(2-(3,5-dimethylpyrazol-1-yl)-9-methyl-9H-purin-6-yl)amine;NS13001
• Molecular Weight: 353.8
• Reaxy-Rn: 18287022
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18287022&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Heteroaromatic compound - Azole - Pyrazole - Imidazole - Azacycle - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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)

KCNN3 Tchem Small conductance calcium-activated potassium channel protein 3 (1 Activities)

Discover Target: KCNN3

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

KCNN2 Tchem Small conductance calcium-activated potassium channel protein 2 (1 Activities)

Discover Target: KCNN2

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

Chemical and Physical Properties

• Molecular Weight: 353.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 353.116 Da
• Monoisotopic Mass: 353.116 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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