10-Cl-BBQ - ≥97%(HPLC) , CAS No.23982-76-5

CAS: 23982-76-5 Cat. No.: C286919 Molecular Weight: 304.73 EC Number: 110-669-1

GRADE & PURITY ≥97%(HPLC)

Synonyms

10-Chloro-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one | 10ClBBQ

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

10-Chloro-7H-benzimidazo[2, 1-a]benz[de]isoquinolin-7-one | 10ClBBQ

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Potent aryl hydrocarbon receptor (AhR) agonist, discovered as a screening hit (IC50= 2.6 nM). Directly binds CD4+T cells to induce AhR-dependent Tregs. Suppresses IL-17 production and prevents insulitis in NOD mice.In vivohalf llife ~ 2 hours, orally bioa

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760631
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760631
• Canonical Smiles: C1=CC2=C3C(=C1)C4=NC5=C(N4C(=O)C3=CC=C2)C=C(C=C5)Cl
• IUPAC Name: 7-chloro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
• InChIKey: ZJESJVGSDQOZAT-UHFFFAOYSA-N
• INCHI: 1S/C18H9ClN2O/c19-11-7-8-14-15(9-11)21-17(20-14)12-5-1-3-10-4-2-6-13(16(10)12)18(21)22/h1-9H
• Isomeric SMILES: C1=CC2=C3C(=C1)C4=NC5=C(N4C(=O)C3=CC=C2)C=C(C=C5)Cl
• Molecular Weight: 304.73
• Reaxy-Rn: 269349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=269349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Imidazo[1,2-a]pyridines Benzimidazoles Pyridinones N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Benzimidazole - Imidazo[1,2-a]pyridine - Pyridinone - Aryl chloride - Aryl halide - N-substituted imidazole - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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)

AHR Tclin Aryl hydrocarbon receptor (1 Activities)

Discover Target: AHR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 0.3, Max Conc. mM: 1 with gentle warming
• Molecular Weight: 304.700 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 304.04 Da
• Monoisotopic Mass: 304.04 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 484.000
• 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