PNU-120596 - Moligand™, ≥98%(HPLC) , Allosteric modulator of nicotinic acetylcholine receptor α7 subunit, CAS No.501925-31-1, Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

CAS: 501925-31-1 Cat. No.: P125212 Molecular Weight: 311.72

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

BCP02434 | HY-12152 | PNU 120596 | SB19525 | CCG-267595 | HMS3269K15 | BDBM50374402 | GTPL3991 | s2629 | A25482 | SMR004702992 | EN300-6493127 | HMS3656N05 | PNU-120596, >=98% (HPLC) | 1-(5-chloro-2,4-dimethoxy-phenyl)-3-(5-methyl-isoxazol-3-yl)-urea | 1-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PNU-120596 is a positive allosteric modulator of α7 nAChR with EC50 of 216 nM.
A type II positive allosteric modulator.

Specifications

Synonyms

BCP02434 | HY-12152 | PNU 120596 | SB19525 | CCG-267595 | HMS3269K15 | BDBM50374402 | GTPL3991 | s2629 | A25482 | SMR004702992 | EN300-6493127 | HMS3656N05 | PNU-120596, >=98% (HPLC) | 1-(5-chloro-2, 4-dimethoxy-phenyl)-3-(5-methyl-isoxazol-3-yl)-urea | 1-

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

PNU 120596 is a type II positive allosteric modulator of α7 neuronal nicotinic acetylcholine receptor (AChR) located on the somatodendritic membrane of hippocampal interneurons. This modulator increases the frequency of acetylcholine-evoked GABAergic post

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

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189427
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189427
• Canonical Smiles: CC1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2OC)OC)Cl
• IUPAC Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
• InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
• Isomeric SMILES: CC1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2OC)OC)Cl
• WGK Germany: 3
• Molecular Weight: 311.72
• Reaxy-Rn: 11245239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11245239&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Imidolactams Isoxazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Dimethoxybenzene - M-dimethoxybenzene - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Isoxazole - Azole - Heteroaromatic compound - Carbonic acid derivative - Urea - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (4 Activities)

Discover Target: CHRNA7

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

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

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

U2OS (164939 Activities)

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Glra1 Glycine receptor subunit alpha-1 (65 Activities)

Discover Target: Glra1

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

Mus musculus (284745 Activities)

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

HT-22 (3261 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Brain (1 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (62 mg/ml), methanol (1 mg/ml), acetonitrile (0.5 mg/ml), ethanol (1 mg/ml), and water (<1 mg/ml).
• Molecular Weight: 311.720 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 311.067 Da
• Monoisotopic Mass: 311.067 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• 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