CPCCOEt - Moligand™, ≥98% , Allosteric modulator of mGlu 1 receptor;Allosteric modulator of mGlu 5 receptor, CAS No.179067-99-3, Allosteric modulator of mGlu 1 receptor;Allosteric modulator of mGlu 5 receptor

CAS: 179067-99-3 Cat. No.: C274732 Formula: C₁₃H₁₃NO₄ Peso molecolare: 247.25

GRADE & PURITY Moligand™, ≥98%

Synonyms

(1aS,7aS,Z)-ethyl 7-(hydroxyimino)-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-1a-carboxylate | 7-Hydroxyiminocyclopropan[b]chromen-1α-carboxylic acid ethyl ester

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Panoramica

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinonimi

(1aS,7aS,Z)-ethyl 7-(hydroxyimino)-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-1a-carboxylate | 7-Hydroxyiminocyclopropan[b]chromen-1α-carboxylic acid ethyl ester

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

Potent, selective non-competitive mGlu 1 metabotropic glutamate receptor antagonist (IC 50 = 6.5 μM at hmGluR1 with no activity at hmGluR2, -4a, -5a, -7b, and -8a up to 100 μM).

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

ALLOSTERIC MODULATOR

Meccanismo d'azione

Allosteric modulator of mGlu 1 receptor;Allosteric modulator of mGlu 5 receptor

Nota

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.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488195692
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195692
• Sorrisi canonici: CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2
• IUPAC Name: ethyl (7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
• InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
• INCHI: 1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11-
• Isomeri SMILES: CCOC(=O)C12CC1/C(=N\O)/C3=CC=CC=C3O2
• Peso molecolare: 247.25
• Reaxy-Rn: 9200639
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9200639&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Alkyl aryl ethers Cyclopropanecarboxylic acids and derivatives Benzenoids Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

Obiettivi associati (umani)

GRM1 Tchem Metabotropic glutamate receptor 1 (2 Activities)

Discover Target: GRM1

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

GRM5 Tchem Metabotropic glutamate receptor 5 (1 Activities)

Discover Target: GRM5

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

GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)

Discover Target: GRM4

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

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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

Obiettivi associati (non umani)

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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

Grm8 Metabotropic glutamate receptor 8 (169 Activities)

Discover Target: Grm8

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Grm7 Metabotropic glutamate receptor 7 (580 Activities)

Discover Target: Grm7

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO to 100 mM and in ethanol to 5 mM
• Peso molecolare: 247.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 247.084 Da
• Monoisotopic Mass: 247.084 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1