Icatibant Acetate

• CAT Number: R025936
• CAS Number: 138614-30-9
• Molecular Formula: C₅₉H₈₉N₁₉O₁₃S x(C ₂H₄O₂)
• Molecular Weight: 1304.52
• Purity: ≥95%
• Storage: Store at -20C
• IUPAC Name: (2S)-2-[[(2S,3aS,7aS)-1-[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
• 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-OZPDGATDSA-N
• SMILES: CC(=O)O.C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O

Icatibant Acetate (CAS 138614-30-9) is a synthetic peptide antagonist of the bradykinin B2 receptor with IC50 and Ki values of 1.07 and 0.798 nM, respectively, in guinea pig ileal cell membranes. It inhibits bradykinin-induced contractions in isolated guinea pig ileum and pulmonary arteries as well as in rat uterus (IC50s = 11, 5.4, and 4.9 nM, respectively). 

Reference

1.Hock, F. J., et al. "Hoe 140 a new potent and long acting bradykinin‐antagonist: in vitro studies." British journal of pharmacology 102.3 (1991): 769-773.
2.Han, Eun D., et al. "Increased vascular permeability in C1 inhibitor–deficient mice mediated by the bradykinin type 2 receptor." The Journal of clinical investigation 109.8 (2002): 1057-1063.