Apilimod dimesylate - Moligand™,≥98%(HPLC) , CAS No.870087-36-8

CAS: 870087-36-8 Cat. No.: A286867 Molecular Weight: 610.7 EC Number: 810-042-9

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

2-(5-Chloro-2-{[3-(4-methyl-1-piperazinyl)propyl]amino}-4-pyrimidinyl)-N-cyclopropyl-1-benzothiophene-4-carboxamide | Apilimod mesylate (USAN) | BA177431 | HY-14644A | Apilimod bis-mesylate | A931017 | BENZALDEHYDE, 3-METHYL-, 2-(6-(4-MORPHOLINYL)-2-(2-(2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Apilimod mesylate (STA 5326 mesylate) is a potent IL-12/IL-23 inhibitor.

Specifications

Synonyms

2-(5-Chloro-2-{[3-(4-methyl-1-piperazinyl)propyl]amino}-4-pyrimidinyl)-N-cyclopropyl-1-benzothiophene-4-carboxamide | Apilimod mesylate (USAN) | BA177431 | HY-14644A | Apilimod bis-mesylate | A931017 | BENZALDEHYDE, 3-METHYL-, 2-(6-(4-MORPHOLINYL)-2-(2-(2

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective PIKfyve inhibitor (IC50= 14 nM). Exhibits no significant activity at other lipid kinases and protein kinases, including PIP4K, PIP5K, mTOR, PI3K and PI4K. Inhibits cellular entry by SARS-CoV-2, MERS-CoV and MHV S pseudovirions. Reduce

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

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766521
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766521
• Canonical Smiles: CC1=CC(=CC=C1)C=NNC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
• InChIKey: GAJWNIKZLYZYSY-OKUPSQOASA-N
• INCHI: 1S/C23H26N6O2.2CH4O3S/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20;2*1-5(2,3)4/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28);2*1H3,(H,2,3,4)/b25-17+
• Isomeric SMILES: CC1=CC(=CC=C1)/C=N/NC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4.CS(=O)(=O)O.CS(=O)(=O)O
• Molecular Weight: 610.7
• Reaxy-Rn: 28415556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28415556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Toluenes Alkyl aryl ethers Aminopyrimidines and derivatives Pyridines and derivatives Imidolactams Morpholines Alkanesulfonic acids Sulfonyls Heteroaromatic compounds Organosulfonic acids Methanesulfonates Oxacyclic compounds Hydrazones Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Toluene - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyridine - Pyrimidine - Imidolactam - Benzenoid - Methanesulfonate - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Hydrazone - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 61.07, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 30.53, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Molecular Weight: 610.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 610.188 Da
• Monoisotopic Mass: 610.188 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 637.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3