Nafadotride - Moligand™, ≥99% , Agonist of 5-HT 1A receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 4 receptor, CAS No.149649-22-9, Agonist of 5-HT 1A receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 4 receptor

CAS: 149649-22-9 Cat. No.: N276044 Fórmula: C₂₂H₂₇N₃O₂ Peso molecular: 365.47

GRAU & PUREZA Moligand™, ≥99%

Synonyms

MLS000758952 | SR-01000597572-1 | AKOS024257976 | DTXSID1042603 | N-((1-butylpyrrolidin-2-yl)methyl)-4-cyano-1-methoxy-2-naphthamide | NC00369 | CCG-101119 | SR-01000597572 | HMS3678K11 | n-((1-butyl-2-pyrrolidinyl)methyl)-4-cyano-1-methoxy-2-naphthalenec

Storage

Room temperature,Desiccated

Shipped In

Normal

Visão geral

Store at Room Temperature. Store under desiccating conditions. The product can be stored for up to 12 months.

Especificações

Sinónimos

MLS000758952 | SR-01000597572-1 | AKOS024257976 | DTXSID1042603 | N-((1-butylpyrrolidin-2-yl)methyl)-4-cyano-1-methoxy-2-naphthamide | NC00369 | CCG-101119 | SR-01000597572 | HMS3678K11 | n-((1-butyl-2-pyrrolidinyl)methyl)-4-cyano-1-methoxy-2-naphthalenec

Especificações e pureza

Moligand™, ≥99%

Mecanismos bioquímicos e fisiológicos

Potent, selective D 3 antagonist (K i values are 0.52 nM (D 3 ), 269 nM (D 4 ) and 5 nM (D 2 )).

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

Normal

Grau

Moligand™

Tipo de ação

AGONIST, ANTAGONIST

Mecanismo de ação

Agonist of 5-HT 1A receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 4 receptor

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC

IUPAC Name

N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide

InChIKey

IDZASIQMRGPBCQ-UHFFFAOYSA-N

INCHI

1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)

SMILES isoméricas

CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC

Peso molecular

365.47

Reaxy-Rn

8356954

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8356954&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Anisoles Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - Anisole - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• External Descriptors: tertiary amino compound - aromatic ether - pyrrolidines - nitrile - naphthalenecarboxamide

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

Alvos associados (humanos)

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

Discover Target: DRD2

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

DRD4 Tchem D(4) dopamine receptor (1 Activities)

Discover Target: DRD4

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

DRD3 Tclin D(3) dopamine receptor (3 Activities)

Discover Target: DRD3

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

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

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

Alvos associados (não humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in 1eq. HCl to 50 mM
• Peso molecular: 365.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 365.21 Da
• Monoisotopic Mass: 365.21 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 543.000
• 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