UCB-9260 - ≥99% , CAS No.1515888-53-5

CAS: 1515888-53-5 Cat. No.: U412859 Molecular Weight: 423.51 PubChem CID: 72700327

GRADE & PURITY ≥99%

Synonyms

1H-​Benzimidazole-​2-​methanol,1-​[(2,​5-​dimethylphenyl)​methyl]​-​6-​(1-​methyl-​1H-​pyrazol-​4-​yl)​-​α-​4-​pyridinyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

UCB-9260 UCB-9260 is an orally active inhibitor that inhibits TNF signalling by stabilising an asymmetric form of the trimer. UCB-9260 binds TNF with Kd of 13  nM. UCB-9260 also inhibits NF-κB with IC50 of 202 nM after TNF stimulation.

Targets

TNF (Cell-free assay); NF-κB (Cell-free assay) 13 nM(Kd); 202 nM

Specifications

Synonyms

1H-​Benzimidazole-​2-​methanol, 1-​[(2, ​5-​dimethylphenyl)​methyl]​-​6-​(1-​methyl-​1H-​pyrazol-​4-​yl)​-​α-​4-​pyridinyl-

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

UCB-9260 is an orally active inhibitor that inhibits TNF signalling by stabilising an asymmetric form of the trimer. UCB-9260 binds TNF with Kd of 13 \u2009nM. UCB-9260 also inhibits NF-κB with IC50 of 202\u2009nM after TNF stimulation.

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%

Product Properties

• ALogP: 4.432
• HBD Count: 1
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504772292
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772292
• Canonical Smiles: CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C4=CN(N=C4)C)N=C2C(C5=CC=NC=C5)O
• IUPAC Name: [1-[(2,5-dimethylphenyl)methyl]-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]-pyridin-4-ylmethanol
• InChIKey: RZGFWGNCSYUEPR-UHFFFAOYSA-N
• INCHI: 1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C4=CN(N=C4)C)N=C2C(C5=CC=NC=C5)O
• PubChem CID: 72700327
• Molecular Weight: 423.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: p-Xylenes Pyridines and derivatives N-substituted imidazoles Pyrazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - P-xylene - Xylene - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Azole - Imidazole - Pyrazole - Heteroaromatic compound - Secondary alcohol - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

TNF Tclin Tumor necrosis factor (2 Activities)

Discover Target: TNF

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 85 mg/mL (200.7 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 85
• DMSO(mM) Max Solubility: 200.703643361432
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 423.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 423.206 Da
• Monoisotopic Mass: 423.206 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1