VU 0155041 - ≥99%(HPLC) , CAS No.1093757-42-6

CAS: 1093757-42-6 Cat. No.: V287383 Molecular Weight: 316.18 PubChem CID: 888023

GRADE & PURITY ≥99%(HPLC)

Synonyms

cis-2-[[(3,5-Dichlorophenyl)amino]carbonyl]cyclohexanecarboxylic acid | (1R,2S)-2-((3,5-dichlorophenyl)carbamoyl)cyclohexanecarboxylic acid | UV0155041

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

cis-2-[[(3, 5-Dichlorophenyl)amino]carbonyl]cyclohexanecarboxylic acid | (1R, 2S)-2-((3, 5-dichlorophenyl)carbamoyl)cyclohexanecarboxylic acid | UV0155041

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent, positive allosteric modulator/allosteric agonist at mGlu4receptors (EC50= 798 and 693 nM at human and rat mGlu4receptors respectively). Active inin vivomodels of Parkinson's disease following i.c.v. administration. Also available as sodium salt.

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.

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760307
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760307
• Canonical Smiles: C1CCC(C(C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O
• IUPAC Name: (1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• InChIKey: VSMUYYFJVFSVCA-NWDGAFQWSA-N
• INCHI: 1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
• Isomeric SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O
• Alternate CAS: 1259372-69-4
• PubChem CID: 888023
• Molecular Weight: 316.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Dichlorobenzenes Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - 1,3-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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)

GRM4 Tchem Metabotropic glutamate receptor 4 (0 Activities)

Discover Target: GRM4

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. NaOH, Max Conc. mg/mL: 31.62, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 31.62, Max Conc. mM: 100
• Molecular Weight: 316.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 315.043 Da
• Monoisotopic Mass: 315.043 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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