Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5745)
Drug Name	Icatibant
Synonyms	Firazyr; Icatibant [INN]; HOE 140; HOE140; JE049; WIN 65365; Hoe-140; WIN-65365; D-Arg(Hyp(3)-Thi(5)-D-Tic(7)-Oic(8))BK
Indication	Hereditary angioedema [ICD11: 4A00]			Approved	[1]
Structure
Structure	3D MOL is unavailable		2D MOL
Pharmaceutical Properties	Molecular Weight	1304.5	Topological Polar Surface Area		552
	Heavy Atom Count	92	Rotatable Bond Count		30
	Hydrogen Bond Donor Count	15	Hydrogen Bond Acceptor Count		18
Cross-matching ID	PubChem CID 6918173 CAS Number 130308-48-4 TTD Drug ID D04ZBT Formula C59H89N19O13S Canonical SMILES 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/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

The Metabolic Roadmap of This Drug

The Full List of Drug Metabolites (DM) of This Drug

DM Name	DM ID	PubChem ID	Reaction	DM Level	REF
Residues 1C5	DM017518	N. A.	Unclear - Unclear	1	[3]
Residues 7C10	DM017519	N. A.	Unclear - Unclear	1	[3]

The Full List of Metabolic Reaction (MR) of This Drug

MR ID	Reactant	Product	MR Type	DME	REF
MR008853	Icatibant	Residues 1C5	Unclear - Unclear	Unclear	[3]
MR008854	Icatibant	Residues 7C10	Unclear - Unclear	Unclear	[3]

Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug

DME Name	DME Info	Species	Uniprot ID	EC Number	REF
Cytochrome P450 3A4 (CYP3A4)	DME0001	Homo sapiens	CP3A4_HUMAN	1.14.14.55	[2]

References
1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 667).
2	DrugBank(Pharmacology-Metabolism):Icatibant
3	Pharmacokinetics of single and repeat doses of icatibant

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