BRD5529 - Moligand™,≥98% , CAS No.1358488-78-4

CAS: 1358488-78-4 Cat. No.: B646355 Molecular Weight: 465.54 EC Number: 893-540-9 PubChem CID: 83288403

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BRD5529 is an effective dose-dependent CARD9-TRIM62 protein–protein interaction (PPI) inhibitor with an IC 50 value of 8.6 μM. BRD5529 has potency and complete inhibition of CARD9 ubiquitinylation in vitro, also has favorable solubility. BRD5529 can be used for the research of inflammatory bowel disease (IBD) such as Crohn’s disease (CD) and ulcerative colitis (UC)

In Vitro

BRD5529 has effective dose-dependent CARD9-TRIM62 inhibitory activity with an IC 50 value of 8.6 μM. BRD5529 directly binds CARD9, but not TRIM62, and disrupt its ubiquitinylation in vitro. BRD5529 (40 μM) produces dose-dependent inhibition of TRIM62-mediated CARD9 ubiquitinylation in vitro. BRD5529 (200 μM, 0-50 min; 200μM, 2-4 h) inhibits CARD9-dependent signaling in innate immune cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot AnalysisCell Line: HEK293F cells Concentration: 40 μM Incubation Time: Result: Inhibited CARD9 ubiquitinylation reaction in vitro.

In Vivo

BRD5529 (i.p.; 0.1 or 1.0 mg/kg; daily, for 2 weeks) displays no inherent safety concerns in initial general safety and toxicology assessments. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Pneumocystis pneumonia (PCP) modelDosage: 0.1 or 1.0 mg/kg Administration: intraperitoneally (IP), daily, for 2 weeks Result: Resulted no significant changes in daily or final weight gain and proinflammatory cytokines showed no major differences. Showed no significant change of lung, liver, and kidney in pathology scoring.

Form:Solid

IC50& Target:IC50: 8.6 μM (CARD9-TRIM62)

Specifications

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

BRD5529 is an effective dose-dependent CARD9-TRIM62 protein–protein interaction (PPI) inhibitor with an IC50 value of 8.6 μM. BRD5529 has potency and complete inhibition of CARD9 ubiquitinylation in vitro, also has favorable solubility. BRD5529 can be use

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%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)NC2=CC(=C(N=C2)N3CCC(CC3)(C(=O)N)N4CCCCC4)C(=O)O
• IUPAC Name: 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
• InChIKey: ZXWHESBABUHJBE-UHFFFAOYSA-N
• INCHI: 1S/C25H31N5O4/c1-17-5-7-18(8-6-17)22(31)28-19-15-20(23(32)33)21(27-16-19)29-13-9-25(10-14-29,24(26)34)30-11-3-2-4-12-30/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,34)(H,28,31)(H,32,33)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)NC2=CC(=C(N=C2)N3CCC(CC3)(C(=O)N)N4CCCCC4)C(=O)O
• PubChem CID: 83288403
• MeSH Entry Terms: 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-((4-methylbenzoyl)amino)pyridine-3-carboxylic acid;BRD5529
• Molecular Weight: 465.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: p-Toluamides Benzamides Piperidinecarboxamides Pyridinecarboxylic acids Benzoyl derivatives Dialkylarylamines Aminopiperidines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Vinylogous amides Trialkylamines Amino acids Primary carboxylic acid amides Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - P-toluamide - Toluamide - Benzamide - Benzoic acid or derivatives - Piperidinecarboxamide - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzoyl - Dialkylarylamine - 4-aminopiperidine - Aminopyridine - Toluene - Monocyclic benzene moiety - Piperidine - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: DMSO : 125 mg/mL (268.51 mM; Need ultrasonic)
• Molecular Weight: 465.500 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 465.238 Da
• Monoisotopic Mass: 465.238 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 740.000
• 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