UCB-9260 - 10mM in DMSO , CAS No.1515888-53-5

CAS: 1515888-53-5 Cat. No.: U421797 분자식: C₂₆H₂₅N₅O 분자량: 423.51 PubChem CID: 72700327

등급 & 순도 10mM in DMSO

Synonyms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

사양

동의어

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

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

4.432

HBD 수

1

회전 가능한 결합

5

이름과 식별자

Pubchem Sid

528767566

정식 스마일

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

이성체 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

분자량

423.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

TNF Tclin Tumor necrosis factor (2 Activities)

Discover Target: TNF

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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 85
• DMSO(mM) 최대 용해도: 200.703643361432
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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