GSK 2018682 - Moligand™, ≥98%(HPLC) , Agonist of S1P 1 receptor;Agonist of S1P 5 receptor, CAS No.1034688-30-6, Agonist of S1P 1 receptor;Agonist of S1P 5 receptor

CAS: 1034688-30-6 Cat. No.: G288907 Molecular Weight: 440.88

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid | EX-A1725 | AKOS037648495 | BCP31201 | GTPL11311 | BS-14195 | 1034688-30-6 | AC-30351 | Q27284898 | 1H-Indole-1-butanoic acid, 4-(5-(5-chloro-6-(1-methylethoxy)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1, 2, 4-oxadiazol-3-yl]indol-1-yl]butanoic acid | EX-A1725 | AKOS037648495 | BCP31201 | GTPL11311 | BS-14195 | 1034688-30-6 | AC-30351 | Q27284898 | 1H-Indole-1-butanoic acid, 4-(5-(5-chloro-6-(1-methylethoxy)

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Sphingosine-1-phosphate receptor 1 (S1P1) and 5 (S1P5) agonist.

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

AGONIST

Mechanism of action

Agonist of S1P 1 receptor;Agonist of S1P 5 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504769925
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769925
• Canonical Smiles: CC(C)OC1=C(C=C(C=N1)C2=NC(=NO2)C3=C4C=CN(C4=CC=C3)CCCC(=O)O)Cl
• IUPAC Name: 4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
• InChIKey: NFIGDBFIDKDNIG-UHFFFAOYSA-N
• INCHI: 1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)
• Isomeric SMILES: CC(C)OC1=C(C=C(C=N1)C2=NC(=NO2)C3=C4C=CN(C4=CC=C3)CCCC(=O)O)Cl
• Molecular Weight: 440.88
• Reaxy-Rn: 18396264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18396264&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Alkyl aryl ethers Substituted pyrroles Pyridines and derivatives Aryl chlorides Benzenoids 1,2,4-oxadiazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Pyridine - 1,2,4-oxadiazole - Heteroaromatic compound - Azole - Pyrrole - Oxadiazole - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain 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

Associated Targets(Human)

S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (0 Activities)

Discover Target: S1PR5

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

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (0 Activities)

Discover Target: S1PR1

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: 44.09, Max Conc. mM: 100
• Molecular Weight: 440.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 440.125 Da
• Monoisotopic Mass: 440.125 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 612.000
• 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