Tegaserod maleate - ≥98%(HPLC) , Serotonin 4 (5-HT4) receptor partial agonist, CAS No.189188-57-6, Serotonin 4 (5-HT4) receptor partial agonist

CAS: 189188-57-6 Cat. No.: T168187 Peso molecular: 417.46 Número EC: 630-469-2 PubChem CID: 135413539

GRADE & PURITY ≥98%(HPLC)

Synonyms

D02730 | SCHEMBL27215 | HYDRAZINECARBOXIMIDAMIDE, 2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)-N-PENTYL-, (2E)-, (2Z)-2-BUTENEDIOATE (1:1) | SPECTRUM1505215 | Zelnorm (TN) | NC00269 | AKOS024458253 | 2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentyl-hydrazinecarb

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

D02730 | SCHEMBL27215 | HYDRAZINECARBOXIMIDAMIDE, 2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)-N-PENTYL-, (2E)-, (2Z)-2-BUTENEDIOATE (1:1) | SPECTRUM1505215 | Zelnorm (TN) | NC00269 | AKOS024458253 | 2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentyl-hydrazinecarb

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Partial agonist of 5-HT4(Ki= 12 nM).

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

PARTIAL AGONIST

Mecanismo de acción

Serotonin 4 (5-HT4) receptor partial agonist

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504773287
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773287
• Sonrisas canónicas: CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
• InChIKey: CPDDZSSEAVLMRY-FEQFWAPWSA-N
• INCHI: 1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
• Isómeros SMILES: CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 135413539
• Peso molecular: 417.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Anisoles Alkyl aryl ethers Unsaturated fatty acids Substituted pyrroles Dicarboxylic acids and derivatives Heteroaromatic compounds Guanidines Carboxylic acids Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Indole - Anisole - Alkyl aryl ether - Dicarboxylic acid or derivatives - Substituted pyrrole - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Pyrrole - Guanidine - Azacycle - Carboxylic acid - Carboxylic acid derivative - Ether - Carboximidamide - Imine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: maleate salt

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

Objetivos asociados (humanos)

HTR4 Tclin 5-hydroxytryptamine receptor 4 (0 Activities)

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HTR3A Tclin 5-hydroxytryptamine receptor 3A (0 Activities)

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

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

GLB1 Tchem Beta-galactosidase (339 Activities)

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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U2OS (164939 Activities)

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BJ (6930 Activities)

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HepG2 (196354 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

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CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

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ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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BCL2A1 Tchem Bcl-2-related protein A1 (291 Activities)

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

BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

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

SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

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

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

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GMNN Tbio Geminin (128009 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Objetivos asociados (no humanos)

Aplnr Apelin receptor (201 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

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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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rep Replicase polyprotein 1ab (378 Activities)

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 41.75, Max Conc. mM: 100
• Sensibilidad: Moisture sensitive
• Peso molecular: 417.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 417.201 Da
• Monoisotopic Mass: 417.201 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3