RS-100329 - Moligand™ , Antagonist of α 1A-adrenoceptor;Antagonist of α 1D-adrenoceptor, CAS No.232953-52-5, Antagonist of α 1A-adrenoceptor;Antagonist of α 1D-adrenoceptor

CAS: 232953-52-5 Cat. No.: R613294 PubChem CID: 11340200

GRADE & PURITY Moligand™

Synonyms

RS 100329;RS100329

Storage

Room temperature

Specifications

Synonyms

RS 100329;RS100329

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of α 1A-adrenoceptor;Antagonist of α 1D-adrenoceptor

Names and Identifiers

• Canonical Smiles: CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F.Cl
• IUPAC Name: 5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione;hydrochloride
• InChIKey: CWVABCXVOAVUJL-UHFFFAOYSA-N
• INCHI: 1S/C20H25F3N4O3.ClH/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23;/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29);1H
• Isomeric SMILES: CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F.Cl
• PubChem CID: 11340200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Aniline and substituted anilines Dialkylarylamines Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Pyrimidones Hydropyrimidines Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Pyrimidone - N-alkylpiperazine - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrochloride - Alkyl fluoride - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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)

ADRA1B Tclin Alpha-1B adrenergic receptor (0 Activities)

Discover Target: ADRA1B

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

ADRA1D Tclin Alpha-1D adrenergic receptor (1 Activities)

Discover Target: ADRA1D

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

ADRA1A Tclin Alpha-1A adrenergic receptor (1 Activities)

Discover Target: ADRA1A

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

Chemical and Physical Properties

• Molecular Weight: 462.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 462.165 Da
• Monoisotopic Mass: 462.165 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 648.000
• 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: 2

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