ChemSpider 2D Image | Icatibant | C59H89N19O13S

Icatibant

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID5293384
  • defined stereocentres - 12 of 12 defined stereocentres


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

(2S)-2-({[(2S,3aS,7aS)-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-{[(2S)-1-{(2S)-2-({(2R)-2-Amino-5-[(diaminomethylen)amino]pentanoyl}amino)-5-[(diaminomethylen)amino]pentanoyl}-2-pyrrolidinyl]carbony l}-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isochinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diami nomethylen)amino]pentansäure [German] [ACD/IUPAC Name]
(2S)-2-({[(2S,3aS,7aS)-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-{[(2S)-1-{(2S)-2-({(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}amino)-5-[(diaminomethylene)amino]pentanoyl}-2-pyrrolidinyl]carbo nyl}-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(dia minomethylene)amino]pentanoic acid [ACD/IUPAC Name]
(2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
138614-30-9 [RN]
6922
7PG89G35Q7
Acide (2S)-2-({[(2S,3aS,7aS)-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[2-({[(2S,4R)-1-{[(2S)-1-{(2S)-2-({(2R)-2-amino-5-[(diaminométhylène)amino]pentanoyl}amino)-5-[(diaminométhylène)amino]pentanoyl}-2-pyrrolidin yl]carbonyl}-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acétyl]amino}-3-(2-thiényl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tétrahydro-3-isoquinoléinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino )-5-[(diaminométhylène)amino]pentanoïque [French] [ACD/IUPAC Name]
D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser-D-Tic-Oic-Arg
D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2α,3aβ,7aβ)-octahydro-1H-indole-2-carbonyl-L-Arginine
D-Arg-L-Arg-L-Pro-L-Hyp-Gly-L-(2-thienyl)Ala-L-Ser-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2α,3β,7aβ)-octahydro-1H-indole-2-carbonyl-L-Arg
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HOE 140 [DBID]
HOE-140 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Bradykinin Receptor MedChem Express HY-17446
      GPCR/G protein MedChem Express HY-17446
      GPCR/G protein; MedChem Express HY-17446
      Icatibant(HOE-140) is a selective and specific antagonist of bradykinin B2 receptor with IC50 and Ki of 1.07 nM and 0.798 nM respectively. MedChem Express
      Icatibant(HOE-140) is a selective and specific antagonist of bradykinin B2 receptor with IC50 and Ki of 1.07 nM and 0.798 nM respectively.; IC50 value: 1.07 nM [1]; Target: bradykinin B2 receptor antgonist; in vitro: In receptor binding studies in guinea-pig ileum preparations, Hoe 140 showed an IC50 of 1.07 x 10(-9) mol l-1 and a KI value of 7.98 x 10(-10) mol l-1. MedChem Express HY-17446

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 329.2±0.5 cm3
#H bond acceptors: 32
#H bond donors: 22
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -8.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 552 Å2
Polarizability: 130.5±0.5 10-24cm3
Surface Tension: 77.6±7.0 dyne/cm
Molar Volume: 814.3±7.0 cm3

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