cis-Ned 19 - ≥97%(HPLC) , CAS No.1137264-00-6

CAS: 1137264-00-6 Cat. No.: C287700 분자식: C₃₀H₃₁FN₄O₃ 분자량: 514.59

GRADE & PURITY ≥97%(HPLC)

Synonyms

(1S,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 | (1S,3S)-1-(3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-car

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

(1S,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 | (1S,3S)-1-(3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-car

사양 및 순도

≥97%(HPLC)

생화학 및 생리적 메커니즘

Irreversible nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist; inhibits Ca2+release (IC50= 800 nM) and [32P]NAADP binding (IC50= 15μM). Stereoisomer oftrans-Ned 19. Fluorescently labels NAADP receptors in intact cells (excitation 351 and 3

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%(HPLC)

이름과 식별자

Pubchem Sid

504760489

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760489

정식 스마일

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

(1S,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-LSYYVWMOSA-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

이성체 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

분자량

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
    • 분류 Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 51.46, Max Conc. mM: 100
• 분자량: 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