FR194921 - Moligand™ , Antagonist of A 1 receptor, CAS No.202646-80-8, Antagonist of A 1 receptor

CAS: 202646-80-8 Cat. No.: F610400 Molecular Weight: 385.46 PubChem CID: 9821511

GRADE & PURITY Moligand™

Synonyms

3(2H)-Pyridazinone, 2-(1-methyl-4-piperidinyl)-6-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)- | FR 194921 | 2-(1-methyl-4-piperidinyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3(2H)-pyridazinone | GLXC-25229 | HY-116800 | 9765J8QB7Q | 2-(1-methylpiperidin-4-yl)-

Storage

Room temperature

Specifications

Synonyms

3(2H)-Pyridazinone, 2-(1-methyl-4-piperidinyl)-6-(2-phenylpyrazolo(1, 5-a)pyridin-3-yl)- | FR 194921 | 2-(1-methyl-4-piperidinyl)-6-(2-phenylpyrazolo[1, 5-a]pyridin-3-yl)-3(2H)-pyridazinone | GLXC-25229 | HY-116800 | 9765J8QB7Q | 2-(1-methylpiperidin-4-yl)-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of A 1 receptor

Names and Identifiers

• Canonical Smiles: CN1CCC(CC1)N2C(=O)C=CC(=N2)C3=C4C=CC=CN4N=C3C5=CC=CC=C5
• IUPAC Name: 2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
• InChIKey: YHDRUTMZCJZJAL-UHFFFAOYSA-N
• INCHI: 1S/C23H23N5O/c1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17/h2-11,14,18H,12-13,15-16H2,1H3
• Isomeric SMILES: CN1CCC(CC1)N2C(=O)C=CC(=N2)C3=C4C=CC=CN4N=C3C5=CC=CC=C5
• PubChem CID: 9821511
• Molecular Weight: 385.46

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: Pyrazolopyridines Pyridazinones Pyridines and derivatives Piperidines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolopyridine - Pyridazinone - Monocyclic benzene moiety - Piperidine - Benzenoid - Pyridine - Pyridazine - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - 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)

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

Discover Target: ADORA1

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

Chemical and Physical Properties

• Molecular Weight: 385.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 385.19 Da
• Monoisotopic Mass: 385.19 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 662.000
• 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