ACT-389949 - Moligand™, ≥98% , Agonist of FPR2/ALX, CAS No.1258417-54-7, Agonist of FPR2/ALX

CAS: 1258417-54-7 Cat. No.: A412452 Molecular Weight: 428.4

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-(2-{[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl}-2H-1,2,3-triazol-4-yl)-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide | N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide | A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ACT-389949 is a potent, selective agonist of formyl peptide receptor type 2 (FPR2)/Lipoxin A4 receptor (ALX) with EC50 of 3 nM for FPR2/ALX internalization into monocytes. ACT-389949 has potential for inflammatory disorders.

Specifications

Synonyms

N-(2-{[4-(1, 1-difluoroethyl)-1, 3-oxazol-2-yl]methyl}-2H-1, 2, 3-triazol-4-yl)-2-methyl-5-(3-methylphenyl)-1, 3-oxazole-4-carboxamide | N-[2-[[4-(1, 1-difluoroethyl)-1, 3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1, 3-oxazole-4-carboxamide | A

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ACT-389949 is a potent, selective agonist of formyl peptide receptor type 2 (FPR2)/Lipoxin A4 receptor (ALX) with EC50 of 3 nM for FPR2/ALX internalization into monocytes. ACT-389949 has potential for inflammatory disorders.

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 FPR2/ALX

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F
• IUPAC Name: N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
• InChIKey: PBTWPEDVIMHJEO-UHFFFAOYSA-N
• INCHI: 1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)
• Isomeric SMILES: CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F
• Alternate CAS: 1258417-54-7
• MeSH Entry Terms: 2-methyl-5-m-tolyloxazole-4-carboxylic acid (2-(4-(1,1-difluoroethyl)oxazol-2-ylmethyl)-2H-(1,2,3)triazol-4-yl)amide;ACT-389949
• Molecular Weight: 428.4
• Reaxy-Rn: 20980026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20980026&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: 2,4,5-trisubstituted oxazoles 2-heteroaryl carboxamides Toluenes 2,4-disubstituted oxazoles Imidolactams Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organofluorides Organooxygen compounds Alkyl fluorides Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2-heteroaryl carboxamide - 2,4,5-trisubstituted 1,3-oxazole - 2,4-disubstituted 1,3-oxazole - Toluene - Monocyclic benzene moiety - Benzenoid - Imidolactam - 1,2,3-triazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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)

FPR2 Tchem N-formyl peptide receptor 2 (1 Activities)

Discover Target: FPR2

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro Ethanol: mg/mL
• Molecular Weight: 428.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 428.141 Da
• Monoisotopic Mass: 428.141 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 644.000
• 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