ChemSpider 2D Image | BQ-788 FREE ACID | C34H51N5O7

BQ-788 FREE ACID

  • Molecular FormulaC34H51N5O7
  • Average mass641.798 Da
  • Monoisotopic mass641.378845 Da
  • ChemSpider ID4470570

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

173326-37-9 [RN]
BQ-788 FREE ACID
D-Norleucine, N-[[(2R,6S)-2,6-dimethyl-1-piperidinyl]carbonyl]-4-methyl-L-leucyl-1-(methoxycarbonyl)-D-tryptophyl- [ACD/Index Name]
N-{[(2R,6S)-2,6-Dimethyl-1-piperidinyl]carbonyl}-4-methyl-L-leucyl-1-(methoxycarbonyl)-D-tryptophyl-D-norleucin [German] [ACD/IUPAC Name]
N-{[(2R,6S)-2,6-Dimethyl-1-piperidinyl]carbonyl}-4-methyl-L-leucyl-1-(methoxycarbonyl)-D-tryptophyl-D-norleucine [ACD/IUPAC Name]
N-{[(2R,6S)-2,6-Diméthyl-1-pipéridinyl]carbonyl}-4-méthyl-L-leucyl-1-(méthoxycarbonyl)-D-tryptophyl-D-norleucine [French] [ACD/IUPAC Name]
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]carbonylamino]-4,4-dimethyl-pentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethyl-pentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6MB0YNA8DJ [DBID]
UNII:6MB0YNA8DJ [DBID]
UNII-6MB0YNA8DJ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      BQ-788 is a potent and selective endothelin receptor subtype B (ETB) antagonist with IC50 of 1.2 nM(inhibits 125I-labeled endothelin 1 (ET-1) binding to ETB receptors on human Girardi heart cells). MedChem Express
      BQ-788 is a potent and selective endothelin receptor subtype B (ETB) antagonist with IC50 of 1.2 nM(inhibits 125I-labeled endothelin 1 (ET-1) binding to ETB receptors on human Girardi heart cells).; IC50 value: 1.2 nM [1]; Target: ETB receptor inhibitor; in vitro: BQ-788 only poorly inhibits the binding to ETA receptors on human neuroblastoma cell line SK-N-MC cells (IC50, 1300 nM). MedChem Express HY-15894A
      BQ-788 is a potent and selective endothelin receptor subtype B (ETB) antagonist with IC50 of 1.2 nM(inhibits 125I-labeled endothelin 1 (ET-1) binding to ETB receptors on human Girardi heart cells).;IC50 value: 1.2 nM [1];Target: ETB receptor inhibitor;In vitro: BQ-788 only poorly inhibits the binding to ETA receptors on human neuroblastoma cell line SK-N-MC cells (IC50, 1300 nM). In isolated rabbit pulmonary arteries, BQ-788 shows no agonist activity up to 10 microM and competitively antagonizes the vasoconstriction induced by an ETB-selective agonist, BQ-3020 (pA2, 8.4) [1]. The peptide antagonist, BQ788, had a low, micromolar affinity (KD = 1.98 +/- 0.13 microM) using human left ventricle and no significant selectivity for the human ETB-subtype in this tissue [2].;In vivo: In rat, an ETA-selective antagonist, BQ-123 (1 mg/kg, i.v.), does not affect transient depressor response to ET-1 (0.3 nmol/kg, i.v.) but potently inhibits following sustained pressor response; vice versa, BQ- MedChem Express HY-15894A
      Endothelin Receptor MedChem Express HY-15894A
      GPCR/G protein MedChem Express HY-15894A
      GPCR/G protein; MedChem Express HY-15894A

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 174.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 28.85
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 159 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 518.3±7.0 cm3

Click to predict properties on the Chemicalize site


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