BAL-27862 - ≥97% , CAS No.798577-91-0

CAS: 798577-91-0 Cat. No.: B177489 Molecular Weight: 387.39

GRADE & PURITY ≥97%

Synonyms

3-((4-(1-(2-(4-Aminophenyl)-2-oxoethyl)-1H-benzo[d]imidazol-2-yl)-1,2,5-oxadiazol-3-yl)amino)propanenitrile | BAL27862 | BAL-27862 | Avanbulin [INN] | Avanbulin | Avanbulin [USAN] | Y7KSX9YI58

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Avanbulin (BAL27862) is a potent, Colchicine site-binding, tubulin assembly inhibitor. Avanbulin inhibits tubulin assembly at 37 °C with an IC50 of 1.

Specifications

Synonyms

3-((4-(1-(2-(4-Aminophenyl)-2-oxoethyl)-1H-benzo[d]imidazol-2-yl)-1, 2, 5-oxadiazol-3-yl)amino)propanenitrile | BAL27862 | BAL-27862 | Avanbulin [INN] | Avanbulin | Avanbulin [USAN] | Y7KSX9YI58

Specifications & Purity

≥97%

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.

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)N)C4=NON=C4NCCC#N
• IUPAC Name: 3-[[4-[1-[2-(4-aminophenyl)-2-oxoethyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
• InChIKey: LSFOZQQVTWFMNS-UHFFFAOYSA-N
• INCHI: 1S/C20H17N7O2/c21-10-3-11-23-19-18(25-29-26-19)20-24-15-4-1-2-5-16(15)27(20)12-17(28)13-6-8-14(22)9-7-13/h1-2,4-9H,3,11-12,22H2,(H,23,26)
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)N)C4=NON=C4NCCC#N
• Molecular Weight: 387.39
• Reaxy-Rn: 12110575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12110575&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzimidazoles Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines N-substituted imidazoles Imidolactams Heteroaromatic compounds Furazans Oxacyclic compounds Nitriles Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzimidazole - Benzoyl - Aniline or substituted anilines - Aryl alkyl ketone - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Azole - Heteroaromatic compound - Furazan - Imidazole - Oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Amine - Hydrocarbon derivative - Organic nitrogen compound - Cyanide - Organic oxide - Organonitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 387.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 387.144 Da
• Monoisotopic Mass: 387.144 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 615.000
• 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