AI-10-49 - ≥98% , CAS No.1256094-72-0

CAS: 1256094-72-0 Cat. No.: A418552 Formule: C₃₀H₂₂F₆N₆O₅ Poids moléculaire: 660.52 PubChem CID: 49806644

GRADE & PURITY ≥98%

Synonyms

CCG-270339 | MS-31015 | HY-16786 | 1H-Benzimidazole, 2,2-(oxybis(2,1-ethanediyloxy-5,2-pyridinediyl))bis(6-(trifluoromethoxy)- | 6-(trifluoromethoxy)-2-(5-{2-[2-({6-[6-(trifluoromethoxy)-1H-1,3-benzodiazol-2-yl]pyridin-3-yl}oxy)ethoxy]ethoxy}pyridin-2-yl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

AI-10-49 is a selective inhibitor of the binding of CBFβ-SMMHC to RUNX1 with IC50 of 260 nM.

Specifications

Synonymes

CCG-270339 | MS-31015 | HY-16786 | 1H-Benzimidazole, 2,2-(oxybis(2,1-ethanediyloxy-5,2-pyridinediyl))bis(6-(trifluoromethoxy)- | 6-(trifluoromethoxy)-2-(5-{2-[2-({6-[6-(trifluoromethoxy)-1H-1,3-benzodiazol-2-yl]pyridin-3-yl}oxy)ethoxy]ethoxy}pyridin-2-yl)

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Propriétés du produit

• ALogP: 8.991
• Nombre de HBD: 2
• Liaison rotative: 14

Noms et identifiants

• Pubchem Sid: 504770936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770936
• Sourires canoniques: C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F
• IUPAC Name: 6-(trifluoromethoxy)-2-[5-[2-[2-[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyridin-3-yl]oxyethoxy]ethoxy]pyridin-2-yl]-1H-benzimidazole
• InChIKey: WJBSSBFGPKTMQQ-UHFFFAOYSA-N
• INCHI: 1S/C30H22F6N6O5/c31-29(32,33)46-17-1-5-21-25(13-17)41-27(39-21)23-7-3-19(15-37-23)44-11-9-43-10-12-45-20-4-8-24(38-16-20)28-40-22-6-2-18(14-26(22)42-28)47-30(34,35)36/h1-8,13-16H,9-12H2,(H,39,41)(H,40,42)
• Isomères SMILES: C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F
• PubChem CID: 49806644
• Poids moléculaire: 660.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenol ethers Alkyl aryl ethers Pyridines and derivatives Imidazoles Heteroaromatic compounds Trihalomethanes Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyridine - Azole - Imidazole - Heteroaromatic compound - Trihalomethane - Dialkyl ether - Ether - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Halomethane - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - 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

Cibles associées (humaines)

Caco-2 (12174 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: ≥ 16.53mg/mL in DMSO
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 151.3958699
• Poids moléculaire: 660.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 12
• Exact Mass: 660.156 Da
• Monoisotopic Mass: 660.156 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 913.000
• 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