LP-12 - Moligand™ , Agonist of 5-HT 1A receptor;Agonist of 5-HT 2A receptor;Agonist of 5-HT 7 receptor;Agonist of D 2 receptor, CAS No.L611575, Agonist of 5-HT 1A receptor;Agonist of 5-HT 2A receptor;Agonist of 5-HT 7 receptor;Agonist of D 2 receptor

CAS: L611575 Cat. No.: L611575 PubChem CID: 23643664

GRADE & PURITY Moligand™

Synonyms

6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide | NCGC00186032-01 | Q855386 | 1185136-22-4 | GTPL8434 | DTXSID301018118 | LP 12 | compound 21 [PMID 17649988] | UNII-Q77EAZ9TG9 | 1-Piperazinehexanamide, 4-(1,1'-bi

Storage

Room temperature

Specifications

Synonyme

6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide | NCGC00186032-01 | Q855386 | 1185136-22-4 | GTPL8434 | DTXSID301018118 | LP 12 | compound 21 [PMID 17649988] | UNII-Q77EAZ9TG9 | 1-Piperazinehexanamide, 4-(1,1'-bi

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Agonist of 5-HT 1A receptor;Agonist of 5-HT 2A receptor;Agonist of 5-HT 7 receptor;Agonist of D 2 receptor

Namen und Kennungen

• Kanonisches Lächeln: O=C(NC1CCCc2c1cccc2)CCCCCN1CCN(CC1)c1ccccc1c1ccccc1
• IUPAC Name: 6-[4-(2-phenylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
• InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
• INCHI: 1S/C32H39N3O/c36-32(33-30-18-11-15-26-14-6-7-16-28(26)30)20-5-2-10-21-34-22-24-35(25-23-34)31-19-9-8-17-29(31)27-12-3-1-4-13-27/h1,3-4,6-9,12-14,16-17,19,30H,2,5,10-11,15,18,20-25H2,(H,33,36)
• Isomere SMILES: C1CC(C2=CC=CC=C2C1)NC(=O)CCCCCN3CCN(CC3)C4=CC=CC=C4C5=CC=CC=C5
• PubChem CID: 23643664

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 Biphenyls and derivatives Tetralins Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines N-acyl amines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenylpiperazine - N-arylpiperazine - Tetralin - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - 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

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DRD2 Tclin D(2) dopamine receptor (1 Activities)

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

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

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HTR7 Tclin 5-hydroxytryptamine receptor 7 (1 Activities)

Discover Target: HTR7

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HTR1A Tclin 5-hydroxytryptamine receptor 1A (2 Activities)

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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SH-SY5Y (11521 Activities)

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HEK293 (82097 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

Discover Target: Htr7

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polC DNA polymerase III (243 Activities)

Discover Target: polC

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Saccharomyces cerevisiae (19171 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 481.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 481.309 Da
• Monoisotopic Mass: 481.309 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1