Ro 01-6128 - Moligand™, ≥98%(HPLC) , Allosteric modulator of mGlu 1 receptor, CAS No.302841-86-7, Allosteric modulator of mGlu 1 receptor

CAS: 302841-86-7 Cat. No.: R287952 Molecular Weight: 283.32 PubChem CID: 9903898

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(Diphenylacetyl)-carbamic acid ethy ester | GTPL1386 | UNII-N4LS35GV3Q | Q7339198 | Ro-016128 | Ro01-6128 | Ethyl (2,2-diphenylacetyl)carbamate | Carbamic acid, (diphenylacetyl)-, ethyl ester | Ethyl N-(2,2-diphenylacetyl)carbamate | (Diphenylacetyl)-carb

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(Diphenylacetyl)-carbamic acid ethy ester | GTPL1386 | UNII-N4LS35GV3Q | Q7339198 | Ro-016128 | Ro01-6128 | Ethyl (2, 2-diphenylacetyl)carbamate | Carbamic acid, (diphenylacetyl)-, ethyl ester | Ethyl N-(2, 2-diphenylacetyl)carbamate | (Diphenylacetyl)-carb

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Positive allosteric modulator of mGlu1receptors. Potentiates glutamate-induced calcium release (EC50= 104.2 nM at rat mGluR1a).

Storage

Store at 2-8°C

Shipped In

Wet ice

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 mGlu 1 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: ethyl N-(2,2-diphenylacetyl)carbamate
• InChIKey: ILSZPWZFQHSKLW-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO3/c1-2-21-17(20)18-16(19)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,18,19,20)
• Isomeric SMILES: CCOC(=O)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
• Alternate CAS: 302841-86-7
• PubChem CID: 9903898
• Molecular Weight: 283.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylacetamides Dicarboximides Carbamate esters Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenylacetamide - Carbamic acid ester - Dicarboximide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

GRM1 Tchem Metabotropic glutamate receptor 1 (0 Activities)

Discover Target: GRM1

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 28.33, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 28.33, Max Conc. mM: 100
• Molecular Weight: 283.320 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 283.121 Da
• Monoisotopic Mass: 283.121 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 326.000
• 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