ICATIBANT

Search structure
Synonyms:
Status: Approved (2011)
Entry Type: Protein
Molecule Category: Parent
ATC: B06AC02
UNII: 7PG89G35Q7

Structure
InChI Key QURWXBZNHXJZBE-SKXRKSCCSA-N
Smile N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=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(=O)O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H89N19O13S
Molecular Weight 1304.55
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Primary Target
B2 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 7.322
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 22.09-31.74
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
- 0.09-5.4 0.2818-0.912 0.02512-0.79 -
Membrane receptor Family A G protein-coupled receptor
28183.83 0.09-5.4 0.2818-0.912 0.02512-0.79 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hypotension 3 D007022 ClinicalTrials
Angioedema 3 D000799 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Heart Failure 2 D006333 ClinicalTrials
Mitochondrial Diseases 2 D028361 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Joint Diseases 2 D007592 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 130308-48-4
ChEBI 68556
ChEMBL CHEMBL2028850
DrugBank DB06196
DrugCentral 4186
EPA CompTox DTXSID20903963
FDA SRS 7PG89G35Q7
Guide to Pharmacology 667
PubChem 6918173
SureChEMBL SCHEMBL21495177
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