CGS8216 - Moligand™ , Agonist of GABA A receptor α1 subunit;Agonist of GABA A receptor α2 subunit;Agonist of GABA A receptor α3 subunit;Agonist of GABA A receptor α5 subunit;Agonist of GABA A receptor α6 subunit, CAS No.77779-60-3, Agonist of GABA A receptor α1 subunit;Agonist of GABA A receptor α2 subunit;Agonist of GABA A receptor α3 subunit;Agonist of GABA A receptor α5 subunit;Agonist of GABA A receptor α6 subunit

CAS: 77779-60-3 Cat. No.: C608517 PubChem CID: 104916

GRADE & PURITY Moligand™

Synonyms

YXH2C8E92N | 2-Phenyl-2,5-dihydropyrazolo[4,3-c]quinolin-3(3H)-one | 3H-Pyrazolo[4,3-c]quinolin-3-one, 2,5-dihydro-2-phenyl- | PDSP1_001763 | 2-phenyl-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one | AKOS002682173 | BRN 4257286 | CGS8216 | CGS-8216 | UNII-YXH2C8E

Storage

Room temperature

Specifications

Synonyms

YXH2C8E92N | 2-Phenyl-2, 5-dihydropyrazolo[4, 3-c]quinolin-3(3H)-one | 3H-Pyrazolo[4, 3-c]quinolin-3-one, 2, 5-dihydro-2-phenyl- | PDSP1_001763 | 2-phenyl-1H, 2H, 3H-pyrazolo[4, 3-c]quinolin-3-one | AKOS002682173 | BRN 4257286 | CGS8216 | CGS-8216 | UNII-YXH2C8E

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of GABA A receptor α1 subunit;Agonist of GABA A receptor α2 subunit;Agonist of GABA A receptor α3 subunit;Agonist of GABA A receptor α5 subunit;Agonist of GABA A receptor α6 subunit

Names and Identifiers

• Canonical Smiles: O=c1n([nH]c2c1cnc1c2cccc1)c1ccccc1
• IUPAC Name: 2-phenyl-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one
• InChIKey: XTYGFVVANLMBHE-UHFFFAOYSA-N
• INCHI: 1S/C16H11N3O/c20-16-13-10-17-14-9-5-4-8-12(14)15(13)18-19(16)11-6-2-1-3-7-11/h1-10,18H
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3
• PubChem CID: 104916

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Quinolines and derivatives Pyrazolopyridines Pyridines and derivatives Pyrazolones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Quinoline - Pyrazolopyridine - Monocyclic benzene moiety - Pyrazolinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to 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

Associated Targets(Human)

GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1 (2 Activities)

Discover Target: GABRA1

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

GABRA3 Tclin Gamma-aminobutyric acid receptor subunit alpha-3 (1 Activities)

Discover Target: GABRA3

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

GABRA5 Tclin Gamma-aminobutyric acid receptor subunit alpha-5 (2 Activities)

Discover Target: GABRA5

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

GABRA2 Tclin Gamma-aminobutyric acid receptor subunit alpha-2 (1 Activities)

Discover Target: GABRA2

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

GABRA6 Tclin Gamma-aminobutyric acid receptor subunit alpha-6 (1 Activities)

Discover Target: GABRA6

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

Chemical and Physical Properties

• Molecular Weight: 261.279 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.09 Da
• Monoisotopic Mass: 261.09 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 380.000
• 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