KMUP-1 - Moligand™ , Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor, CAS No.81996-46-5, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor

CAS: 81996-46-5 Cat. No.: K611349 EG-Nummer: 685-974-0 PubChem CID: 10453764

GRADE & PURITY Moligand™

Synonyms

(7-[2-[4-(2-chlorophenyl)piperazinyl]ethyl]-1,3-dimethylxanthine) | 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- | KMUP1 cpd | SCHEMBL458792 | KMUP 1 | Q15634084 | Z104874704 | 7-[2-[4-(2-chlorophenyl)pipera

Storage

Room temperature

Specifications

Synonyme

(7-[2-[4-(2-chlorophenyl)piperazinyl]ethyl]-1,3-dimethylxanthine) | 1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl- | KMUP1 cpd | SCHEMBL458792 | KMUP 1 | Q15634084 | Z104874704 | 7-[2-[4-(2-chlorophenyl)pipera

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

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

Namen und Kennungen

• Kanonisches Lächeln: Clc1ccccc1N1CCN(CC1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• IUPAC Name: 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
• InChIKey: NIDVDYQCGWISJZ-UHFFFAOYSA-N
• INCHI: 1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3
• Isomere SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl
• PubChem CID: 10453764

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Xanthines 6-oxopurines Alkaloids and derivatives Aniline and substituted anilines Dialkylarylamines Chlorobenzenes Pyrimidones N-alkylpiperazines N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Vinylogous amides Trialkylamines Lactams Ureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Pyrimidone - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ADRA1B Tclin Alpha-1B adrenergic receptor (1 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)

Chemische und physikalische Eigenschaften

• Molekulargewicht: 402.900 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 402.157 Da
• Monoisotopic Mass: 402.157 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 599.000
• 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