CR4056 - Moligand™, ≥98% , Inhibitor of Monoamine oxidase A, CAS No.1004997-71-0, Inhibitor of Monoamine oxidase A

CAS: 1004997-71-0 Cat. No.: C609595 Molecular Weight: 272.3 PubChem CID: 24898732

GRADE & PURITY Moligand™, ≥98%

Synonyms

6-imidazol-1-yl-2-phenylquinazoline | cr4056 | CR-4056 | 2-Phenyl-6-(1H-imidazol-1-yl)quinazoline | 6-(1H-imidazol-1-yl)-2-phenylquinazoline | Quinazoline

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CR4056 (6-(1H-imidazol-1-yl)-2-phenylquinazoline) is a selective inhibitor of MAO-A with IC50 of 202.7 nM and a ligand of I2-imidazoline receptor with IC50 of 596 nM.

Specifications

Synonyms

6-imidazol-1-yl-2-phenylquinazoline | cr4056 | CR-4056 | 2-Phenyl-6-(1H-imidazol-1-yl)quinazoline | 6-(1H-imidazol-1-yl)-2-phenylquinazoline | Quinazoline

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Monoamine oxidase A

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528763819
• Canonical Smiles: C1=CC=C(C=C1)C2=NC=C3C=C(C=CC3=N2)N4C=CN=C4
• IUPAC Name: 6-imidazol-1-yl-2-phenylquinazoline
• InChIKey: CSZGXYBGYFNSCO-UHFFFAOYSA-N
• INCHI: 1S/C17H12N4/c1-2-4-13(5-3-1)17-19-11-14-10-15(6-7-16(14)20-17)21-9-8-18-12-21/h1-12H
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC=C3C=C(C=CC3=N2)N4C=CN=C4
• Alternate CAS: 1004997-71-0
• PubChem CID: 24898732
• MeSH Entry Terms: CR4056
• Molecular Weight: 272.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Pyrimidines and pyrimidine derivatives N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzenoid - Pyrimidine - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - 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

Associated Targets(Human)

MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

Discover Target: MAOA

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: < 0.1 mg/mL (insoluble)
• Molecular Weight: 272.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 272.106 Da
• Monoisotopic Mass: 272.106 Da
• Topological Polar Surface Area: 43.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• 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