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Icatibant (acetate) (Standard)

CAT: 0804-HY-108896R-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Icatibant (acetate) (Standard) is the analytical standard of Icatibant (acetate) . This product is intended for research and analytical applications. Icatibant acetate (HOE-140 acetate) is a potent and specific peptide antagonist of bradykinin B2 receptor with an IC50 and Ki of 1.07 nM and 0.798 nM respectively[1][2][3].
CAS Number
138614-30-9
Product Name Alternative
HOE 140 (acetate) (Standard)
UNSPSC
12352209
Target
Bradykinin Receptor; Reference Standards
Related Pathways
GPCR/G Protein; Others
Field of Research
Inflammation/Immunology
Smiles
CC(O)=O.O=C([C@@H]1N(CC2=CC=CC=C2C1)C([C@H](CO)NC([C@@H](NC(CNC([C@H]3N(C[C@H](O)C3)C([C@H]4N(CCC4)C([C@H](CCCNC(N)=N)NC([C@H](N)CCCNC(N)=N)=O)=O)=O)=O)=O)CC5=CC=CS5)=O)=O)N6[C@]7([H])[C@](CCCC7)([H])C[C@H]6C(N[C@H](C(O)=O)CCCNC(N)=N)=O
Molecular Formula
C61H93N19O15S
Molecular Weight
1364.57
References & Citations
[1]Hock FJ, et al. Hoe 140 a new potent and long acting bradykinin-antagonist: in vitro studies. Br J Pharmacol. 1991 Mar;102 (3) :769-73.|[2]Y Arai, et al. Effect of Icatibant, a Bradykinin B2 Receptor Antagonist, on the Development of Experimental Ulcerative Colitis in Mice. Dig Dis Sci. 1999 Apr;44 (4) :845-51.|[3]Marie-Thérèse Bawolak, et al The Bradykinin B2 Receptor Antagonist Icatibant (Hoe 140) Blocks Aminopeptidase N at Micromolar Concentrations: Off-Target Alterations of Signaling Mediated by the Bradykinin B1 and Angiotensin Receptors. Eur J Pharmacol. 2006 Dec 3;551 (1-3) :108-11.|[4]Hock FJ, et al. Hoe 140 a new potent and long acting bradykinin-antagonist: in vitro studies. Br J Pharmacol. 1991 Mar;102 (3) :769-73.|[5]Y Arai, et al. Effect of Icatibant, a Bradykinin B2 Receptor Antagonist, on the Development of Experimental Ulcerative Colitis in Mice. Dig Dis Sci. 1999 Apr;44 (4) :845-51.|[6]Marie-Thérèse Bawolak, et al The Bradykinin B2 Receptor Antagonist Icatibant (Hoe 140) Blocks Aminopeptidase N at Micromolar Concentrations: Off-Target Alterations of Signaling Mediated by the Bradykinin B1 and Angiotensin Receptors. Eur J Pharmacol. 2006 Dec 3;551 (1-3) :108-11.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards
Clinical Information
Launched

Chemical Information

Icatibant Acetate

Icatibant Acetate is the acetate salt form of icatibant, an antagonist of the human bradykinin B2 receptor (B2R), that can be used for the treatment of hereditary angioedema (HAE). Upon administration, icatibant targets and binds to B2R, thereby preventing bradykinin from binding to the B2R. This may prevent bradykinin/B2R-mediated vasodilation, the resulting increase in vascular permeability, and the swelling, inflammation, and pain associated with HAE. This may also prevent or improve pulmonary edema not associated with HAE and improve the associated decrease in blood oxygen levels.

CAS Number138614-30-9
PubChem CID6918172
IUPAC Name(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-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;acetic acid
Molecular FormulaC61H93N19O15S
Molecular Weight1364.6
Topological Polar Surface Area589
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count20
Rotatable Bond Count30
Heavy Atom Count96
Formal Charge0
Complexity2750
SMILES
CC(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C59H89N19O13S.C2H4O2/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+;/m0./s1
InChIKey
HKMZRZUEADSZDQ-DZJWSCHMSA-N
Chemical Structure
2D Structure
2D structure of Icatibant Acetate
CAS: 138614-30-9
CID: 6918172
Formula: C61H93N19O15S
MW: 1364.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1364.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count20
Rotatable Bond Count30
Exact Mass1363.68192451
Monoisotopic Mass1363.68192451
Topological Polar Surface Area589 Ų
Heavy Atom Count96
Formal Charge0
Complexity2750
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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