PU 02 - ≥97%(HPLC) , CAS No.313984-77-9

CAS: 313984-77-9 Cat. No.: P287725 Molecular Weight: 292.36 PubChem CID: 720937

GRADE & PURITY ≥97%(HPLC)

Synonyms

6-[(1-Naphthalenylmethyl)thio]-9H-purine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

product description：

PU02, a derivative of 6-MP, is a negative allosteric modulator (NAM) of 5-HT3 receptor with IC50 of 0.36 μM and 0.73 μM in HEK293 cells transfected with human 5-HT3A and 5-HT3AB receptors, respectively.

Specifications

Synonyms

6-[(1-Naphthalenylmethyl)thio]-9H-purine

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Negative allosteric modulator of 5-HT3receptors (IC50values are 0.36 and 0.73μM in HEK293 cells transfected with human 5-HT3Aand 5-HT3ABreceptors 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.

Action Type

ACTIVATOR

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504759981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759981
• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2CSC3=NC=NC4=C3NC=N4
• IUPAC Name: 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
• InChIKey: BGMSTNYJYPSLHN-UHFFFAOYSA-N
• INCHI: 1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2CSC3=NC=NC4=C3NC=N4
• PubChem CID: 720937
• Molecular Weight: 292.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: 6-thiopurines Alkylarylthioethers Pyrimidines and pyrimidine derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - 6-thiopurine - Imidazopyrimidine - Purine - Aryl thioether - Alkylarylthioether - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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)

HTR3A Tclin 5-hydroxytryptamine receptor 3A (1 Activities)

Discover Target: HTR3A

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

HEK293 (82097 Activities)

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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

HTR3A Tclin 5-hydroxytryptamine receptor 3A/3E (1 Activities)

Discover Target: HTR3A

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

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)

Discover Target: Htr3a

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100；Soluble in DMSO
• Molecular Weight: 292.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 292.078 Da
• Monoisotopic Mass: 292.078 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 353.000
• 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