ChemSpider 2D Image | (1S,3S)-1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | C30H31FN4O3

(1S,3S)-1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

  • Molecular FormulaC30H31FN4O3
  • Average mass514.591 Da
  • Monoisotopic mass514.238037 Da
  • ChemSpider ID24604980

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3S)-1-(3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
(1S,3S)-1-(3-{[4-(2-Fluorphenyl)-1-piperazinyl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[3-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-, (1S,3S)- [ACD/Index Name]
Acide (1S,3S)-1-(3-{[4-(2-fluorophényl)-1-pipérazinyl]méthyl}-4-méthoxyphényl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [French] [ACD/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
[1137264-00-6] [RN]
1137264-00-6 [RN]
2-CADO |
cis-Ned 19
CIS-NED-19

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Calcium Signaling Tocris Bioscience 3953
      Cell Biology Tocris Bioscience 3953
      General Calcium Signaling Agents Tocris Bioscience 3953
      Irreversible nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist; inhibits Ca2+ release (IC50 = 800 nM) and [32P]NAADP binding (IC50 = 15 ?M). Stereoisomer of trans-Ned 19 (Cat. No. 3954) . Fluorescently labels NAADP receptors in intact cells (excitation 351 and 365 nm using an ultraviolet Argon laser). Tocris Bioscience 3953
      Irreversible nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist; inhibits Ca2+ release (IC50 = 800 nM) and [32P]NAADP binding (IC50 = 15 ?M). Stereoisomer of trans-Ned 19 (Cat. No. 3954). Fluorescently labels NAADP receptors in intact cells (excitation 351 and 365 nm using an ultraviolet Argon laser). Tocris Bioscience 3953
      Irreversible nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist; inhibits Ca2+ release (IC50 = 800 nM) and [32P]NAADP binding (IC50 = 15 muM). Stereoisomer of trans-Ned 19 (Cat. No. 3954). Fluorescently labels NAADP receptors in intact cells (excitation 351 and 365 nm using an ultraviolet Argon laser). Tocris Bioscience 3953
      Irreversible nicotinic acid adenine dinucleotide phosphate (NAADP) antagonist; inhibits Ca2+ release (IC50 = 800 nM) and [32P]NAADP binding (IC50 = 15 muM). Stereoisomer of trans-Ned 19. Fluorescently labels NAADP receptors in intact cells (excitation 351 and 365 nm using an ultraviolet Argon laser). Isomer of trans-Ned 19. Tocris Bioscience 3953
      NAADP antagonist; inhibits Ca2+ release Tocris Bioscience 3953
      Signal Transduction Tocris Bioscience 3953

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 81 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 391.0±3.0 cm3

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