3'-(5-(1-Hydroxy-1-methylethyl)benzoimidazol-1-yl)biphenyl-2-carbonitrile
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Basic information
- CAS
951650-22-9- Standard SMILES
CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1- InChIKey
HLKYSQGBIIIQJN-UHFFFAOYSA-N- Molecular formula
- C23H19N3O
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.15281224
Overview
an anxiolytic agent; structure in first source
Names & identifiers
- Preferred name
- 3'-(5-(1-Hydroxy-1-methylethyl)benzoimidazol-1-yl)biphenyl-2-carbonitrile
- IUPAC
- 2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile
- English name
- NS 11394
- Molecular formula
- C23H19N3O
- Molecular weight
- 353.42
Names & synonyms
NS113943'-(5-(1-hydroxy-1-methylethyl)benzoimidazol-1-yl)biphenyl-2-carbonitrileRefChem:910438951650-22-9NS-11394NS 113943'-(5-(2-Hydroxypropan-2-yl)-1H-benzo[d]imidazol-1-yl)-[1,1'-biphenyl]-2-carbonitrile2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrileMFCD146352001PTH9FK74JCHEMBL4476044(1,1'-Biphenyl)-2-carbonitrile, 3'-(5-(1-hydroxy-1-methylethyl)-1H-benzimidazol-1-yl)-
Show more names
NS11394, >98%NS 11394/NS11394NS11394, 10 mM in DMSO3'-(5-(2-hydroxypropan-2-yl)-1H-benzo[d]imidazol-1-yl)biphenyl-2-carbonitrile3'-[5-(1-Hydroxy-1-methylethyl)-1H-benzimidazol-1-yl]-[1,1'-biphenyl]-2-carbonitrile
3'-[5-(1-Hydroxy-1-methylethyl)-1H-benzimidazol-1-yl][1,1'-biphenyl]-2-carbonitrileUNII-1PTH9FK74J2-(3-[5-(2-Hydroxypropan-2-yl)benzimidazol-1-yl]phenyl)benzonitrile[1,1'-Biphenyl]-2-carbonitrile, 3'-[5-(1-hydroxy-1-methylethyl)-1H-benzimidazol-1-yl]-orb1223536orb1306577SCHEMBL1668456SCHEMBL29545529
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 567
Physicochemical properties
- Boiling point
- 623.7 · 623.7±65.0 °C(Predicted)
- Density
- 1.17 · 1.17
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 35.3 mg/mL · ≥35.3 mg/mL in DMSO with gentle warming; insoluble in H2O; ≥11.02 mg/mL in EtOH
- form
- solid
- pka
- 14.2 · 14.20±0.29(Predicted)
- color
- White to yellow
- FDA UNII
- 1 PTH9FK74J · 1PTH9FK74J
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate GABA-A RECEPTORS.
Applications
UsesNS11394 is an orally active and 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[1][2][3].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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