NCB-0846 - Moligand™,≥99% , CAS No.1792999-26-8

CAS: 1792999-26-8 Cat. No.: N413998 Formule: C₂₁H₂₁N₅O₂ Poids moléculaire: 375.42

GRADE & PURITY Moligand™, ≥99%

Synonyms

Cyclohexanol,4-​[[2-​(1H-​benzimidazol-​6-​ylamino)​-​8-​quinazolinyl]​oxy]​-​,cis- | cis-4-((2-((1H-Benzo[d]imidazol-6-yl)amino)quinazolin-8-yl)oxy)cyclohexanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

NCB-0846 is a selective inhibitor for Wnt, that inhibits Traf2- and Nck-interacting kinase (TNIK) with an IC50 of 21 nM. NCB-0846 blocks TGF-β signaling pathway by inhibiting SMAD2/3 phosphorylation and nuclear translocation；

Specifications

Synonymes

Cyclohexanol,4-​[[2-​(1H-​benzimidazol-​6-​ylamino)​-​8-​quinazolinyl]​oxy]​-​,cis- | cis-4-((2-((1H-Benzo[d]imidazol-6-yl)amino)quinazolin-8-yl)oxy)cyclohexanol

Spécifications et pureté

Moligand™,≥99%

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.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: C1CC(CCC1O)OC2=CC=CC3=CN=C(N=C32)NC4=CC5=C(C=C4)N=CN5
• IUPAC Name: 4-[2-(3H-benzimidazol-5-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol
• InChIKey: FYWRWBSYRGSWIQ-UHFFFAOYSA-N
• INCHI: 1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)
• Isomères SMILES: C1CC(CCC1O)OC2=CC=CC3=CN=C(N=C32)NC4=CC5=C(C=C4)N=CN5
• Poids moléculaire: 375.42
• Reaxy-Rn: 37092003
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37092003&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Benzimidazoles Cyclohexanols Aminopyrimidines and derivatives Alkyl aryl ethers Benzenoids Imidazoles Heteroaromatic compounds Cyclic alcohols and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzimidazole - Cyclohexanol - Aminopyrimidine - Alkyl aryl ether - Benzenoid - Pyrimidine - Heteroaromatic compound - Imidazole - Cyclic alcohol - Azole - Secondary alcohol - Azacycle - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

TNIK Tchem TRAF2- and NCK-interacting kinase (1174 Activities)

Discover Target: TNIK

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

U2OS (164939 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 75 mg/mL warmed with 50ºC Water: bath (199.77 mM); Ethanol: 2 mg/mL warmed with 50ºC Water: bath (5.32 mM); Water: Insoluble
• Poids moléculaire: 375.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 375.17 Da
• Monoisotopic Mass: 375.17 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 515.000
• 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