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CHEBI:68556 - icatibant
| Formula | C59H89N19O13S |
| Net Charge | 0 |
| Average Mass | 1304.548 |
| Monoisotopic Mass | 1303.66079 |
| SMILES | [H][C@@]12CCCC[C@]1([H])N(C(=O)[C@H]1Cc3ccccc3CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2 |
| InChI | InChI=1S/C59H89N19O13S/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/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)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1 |
| InChIKey | QURWXBZNHXJZBE-SKXRKSCCSA-N |
| Wikipedia |
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| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | peptidomimetic A small protein-like chain designed to mimic a peptide. bradykinin receptor antagonist An antagonist at the bradykinin receptor. beta-adrenergic antagonist An agent that binds to but does not activate β-adrenergic receptors thereby blocking the actions of endogenous or exogenous β-adrenergic agonists. β-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety. |
| Application: | beta-adrenergic antagonist An agent that binds to but does not activate β-adrenergic receptors thereby blocking the actions of endogenous or exogenous β-adrenergic agonists. β-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| icatibant (CHEBI:68556) has role bradykinin receptor antagonist (CHEBI:68557) |
| icatibant (CHEBI:68556) has role peptidomimetic (CHEBI:63175) |
| icatibant (CHEBI:68556) has role β-adrenergic antagonist (CHEBI:35530) |
| icatibant (CHEBI:68556) is a oligopeptide (CHEBI:25676) |
| Incoming Relation(s) |
| icatibant acetate (CHEBI:68564) has part icatibant (CHEBI:68556) |
| 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-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}carbonyl)-4-hydroxypyrrolidin-2-yl]carbonyl}amino)acetamido]-3-(thiophen-2-yl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-carbamimidamidopentanoic acid |
| INNs | Source |
|---|---|
| icatibant | ChemIDplus |
| icatibant | WHO MedNet |
| icatibanto | WHO MedNet |
| icatibantum | WHO MedNet |
| Synonyms | Source |
|---|---|
| H-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser-D-Tic-Oic-Arg-OH | ChEBI |
| 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 | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8185933 | Reaxys |
| CAS:130308-48-4 | ChemIDplus |
| Citations |
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