trans-Ned 19 - ≥98%(HPLC) , CAS No.1354235-96-3

CAS: 1354235-96-3 Cat. No.: T286675 Fórmula: C₃₀H₃₁FN₄O₃ Peso molecular: 514.59

GRADE & PURITY ≥98%(HPLC)

Synonyms

trans-Ned-19 | 1354235-96-3 | Nicotinic acid adenine dinucleotide phosphate antagonist | SCHEMBL20162481 | HY-103316 | 66R | trans-Ned 19 | Q27456237 | DTXSID501102307 | AKOS024457895 | (1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

trans-Ned-19 | 1354235-96-3 | Nicotinic acid adenine dinucleotide phosphate antagonist | SCHEMBL20162481 | HY-103316 | 66R | trans-Ned 19 | Q27456237 | DTXSID501102307 | AKOS024457895 | (1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphen

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist. Inhibits NAADP-mediated Ca2+release (IC50= 6 nM); also inhibits [32P]NAADP binding (IC50= 0.4 nM). Fluorescently labels NAADP receptors in intact cells. Stereosiomer ofcis-Ned 19.

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

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504760490
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760490
• Sonrisas canónicas: COC1=C(C=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
• IUPAC Name: (1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• InChIKey: FUHCEERDBRGPQZ-LBNVMWSVSA-N
• INCHI: 1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
• Isómeros SMILES: COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
• Peso molecular: 514.59
• Reaxy-Rn: 19911374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19911374&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Phenylpiperazines N-arylpiperazines L-alpha-amino acids 3-alkylindoles Benzylamines Dialkylarylamines Anisoles Methoxybenzenes Aniline and substituted anilines Phenylmethylamines Phenoxy compounds Aralkylamines N-alkylpiperazines Fluorobenzenes Alkyl aryl ethers Aryl fluorides Pyrroles Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organofluorides Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Pyridoindole - Beta-carboline - N-arylpiperazine - Phenylpiperazine - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - 3-alkylindole - Indole - Indole or derivatives - Aniline or substituted anilines - Dialkylarylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Benzylamine - Anisole - Phenoxy compound - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aralkylamine - N-alkylpiperazine - Piperazine - Benzenoid - Aryl halide - Aryl fluoride - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 51.46, Max Conc. mM: 100
• Peso molecular: 514.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 514.238 Da
• Monoisotopic Mass: 514.238 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 810.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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