NS 11394 - Moligand™,≥99% , CAS No.951650-22-9

CAS: 951650-22-9 Cat. No.: N413620 Formula: C₂₃H₁₉N₃O Molecular Weight: 353.42

GRADE & PURITY Moligand™, ≥99%

Synonyms

BCP9000995 | DTXSID60587781 | 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile | 3'-[5-(1-HYDROXY-1-METHYL-ETHYL)-BENZOIMIDAZOL-1-YL]-BIPHENYL-2-CARBONITRILE | HY-11048 | BCP23679 | 1PTH9FK74J | NS11394 | NS-11394 | 3'-(5-(2-Hydroxyprop

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BCP9000995 | DTXSID60587781 | 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile | 3'-[5-(1-HYDROXY-1-METHYL-ETHYL)-BENZOIMIDAZOL-1-YL]-BIPHENYL-2-CARBONITRILE | HY-11048 | BCP23679 | 1PTH9FK74J | NS11394 | NS-11394 | 3'-(5-(2-Hydroxyprop

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

NS11394 is a unique subtype-selective GABAA positive allosteric receptor (PAM), with a Ki of ~0.5 nM. NS11394 shows a selectivity profile in the order of GABAA-5 > α3 > α2 > α1-containing receptors. NS11394 has anxiolytic and anti-inflammatory properties.

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

MODULATOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CC=CC=C4C#N)O
• IUPAC Name: 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile
• InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
• INCHI: 1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3
• Isomeric SMILES: CC(C)(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CC=CC=C4C#N)O
• Molecular Weight: 353.42
• Reaxy-Rn: 12988494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12988494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Biphenylcarbonitriles Phenylimidazoles Benzonitriles N-substituted imidazoles Tertiary alcohols Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Biphenylcarbonitrile - Biphenyl - 1-phenylimidazole - Benzonitrile - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tertiary alcohol - Azacycle - Carbonitrile - Nitrile - Organooxygen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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)

GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

Discover Target: GABRA1

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

GABRA5 Tclin GABA receptor alpha-5 subunit (699 Activities)

Discover Target: GABRA5

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

GABRA3 Tclin GABA receptor alpha-3 subunit (187 Activities)

Discover Target: GABRA3

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

GABRA2 Tclin GABA receptor alpha-2 subunit (271 Activities)

Discover Target: GABRA2

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

U2OS (164939 Activities)

Explore this target

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

GABRG2 Tclin GABA-A receptor; alpha-3/beta-3/gamma-2 (1250 Activities)

Discover Target: GABRG2

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

GABRA1 Tclin GABA-A receptor; alpha-1/beta-3/gamma-2 (1565 Activities)

Discover Target: GABRA1

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

GABRG2 Tclin GABA-A receptor; alpha-5/beta-3/gamma-2 (1334 Activities)

Discover Target: GABRG2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 71 mg/mL (200.89 mM); Ethanol: 71 mg/mL (200.89 mM); Water: Insoluble
• Molecular Weight: 353.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 353.153 Da
• Monoisotopic Mass: 353.153 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 567.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 951650-22-9, the molecular formula is C23H19N3O, and the molecular weight is 353.42 g/mol. InChIKey HLKYSQGBIIIQJN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.