ChemSpider 2D Image | ML-18 | C32H35N5O5

ML-18

  • Molecular FormulaC32H35N5O5
  • Average mass569.651 Da
  • Monoisotopic mass569.263794 Da
  • ChemSpider ID35033270

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1Z,2S)-2-[(E)-{Hydroxy[(4-nitrophenyl)amino]methylen}amino]-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}propanimidsäure [German] [ACD/IUPAC Name]
(1Z,2S)-2-[(E)-{Hydroxy[(4-nitrophenyl)amino]methylene}amino]-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}propanimidic acid [ACD/IUPAC Name]
(2S)-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}-2-{[(4-nitrophenyl)carbamoyl]amino}propanamide
1422269-30-4 [RN]
1H-Indole-3-propanimidic acid, α-[[(1E)-hydroxy[(4-nitrophenyl)amino]methylene]amino]-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-, (αS)- [ACD/Index Name]
Acide (1Z,2S)-2-[(E)-{hydroxy[(4-nitrophényl)amino]méthylène}amino]-3-(1H-indol-3-yl)-N-{[1-(4-méthoxyphényl)cyclohexyl]méthyl}propanimidique [French] [ACD/IUPAC Name]
ML-18
(2S)-3-(1H-Indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide
(αS)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-α-[[[(4-nitrophenyl)amino]carbonyl]amino]-1H-indole-3-propanamide
[1422269-30-4] [RN]
More...

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

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

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5599
      Bombesin receptor subtype 3 (BRS-3) antagonist (IC50 = 4.8 ?M). Also binds GRPR (IC50 = 16 ?M). Inhibits BA1-stimulated cytosolic Ca2+ and suppresses cell proliferation in a lung cancer model in vitro. Tocris Bioscience 5599
      Bombesin receptor subtype 3 (BRS-3) antagonist (IC50 = 4.8 ?M). S-enantiomer of PD176252 (Cat. No. 2602). Also binds GRPR (IC50 = 16 ?M). Inhibits BA1-stimulated cytosolic Ca2+ and suppresses cell pro liferation in a lung cancer model in vitro. Tocris Bioscience 5599
      Bombesin receptor subtype 3 (BRS-3) antagonist (IC50 = 4.8 muM). Also binds GRPR (IC50 = 16 muM). Inhibits BA1-stimulated cytosolic Ca2+ and suppresses cell proliferation in a lung cancer model in vitro. Tocris Bioscience 5599
      Bombesin Receptors Tocris Bioscience 5599
      BRS-3 antagonist; also GRPR agonist Tocris Bioscience 5599
      Peptide Receptors Tocris Bioscience 5599

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

Density: 1.3±0.1 g/cm3
Boiling Point: 803.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 439.7±37.1 °C
Index of Refraction: 1.652
Molar Refractivity: 158.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 834.34
ACD/KOC (pH 5.5): 1671.80
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 815.53
ACD/KOC (pH 7.4): 1634.10
Polar Surface Area: 148 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 433.9±7.0 cm3

Click to predict properties on the Chemicalize site


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