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

General Information of Drug (ID: DR5345)
Drug Name
Setmelanotide
Synonyms
RM-493; UNII-N7T15V1FUY; BIM-22493; N7T15V1FUY; 920014-72-8; Setmelanotide [USAN:INN]; GTPL9272; CHEMBL3301624; CS-6399; DB11700; HY-19870; L-Cysteinamide, N2-acetyl-L-arginyl-L-cysteinyl-D-alanyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, cyclic (2-> 8)-disulfide; (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-d
Indication Obesity [ICD11: 5B80-5B81] Approved [1]
Hypogonadism [ICD11: ICD11: 5A61] Phase 3 [2]
Rett syndrome [ICD11: ICD11: LD90] Phase 2 [3]
Diabetic complication [ICD11: ICD11: 5A2Y] Preclinical [4]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 1117.3 Topological Polar Surface Area 500
Heavy Atom Count 78 Rotatable Bond Count 18
Hydrogen Bond Donor Count 15 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
11993702
CAS Number
920014-72-8
TTD Drug ID
D0YP7B
Formula
C49H68N18O9S2
Canonical SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5
InChI
InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1
InChIKey
HDHDTKMUACZDAA-PHNIDTBTSA-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
Amino acids DM004985 N. A. Unclear 1 [5]
Small peptides DM000132 N. A. Unclear 1 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005594 Setmelanotide Small peptides Unclear Unclear [5]
MR005595 Setmelanotide Amino acids Unclear Unclear [5]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2 ClinicalTrials.gov (NCT03746522) Setmelanotide (RM-493), Melanocortin-4 Receptor (MC4R) Agonist, in Bardet-Biedl Syndrome (BBS) and Alstrom Syndrome (AS) Patients With Moderate to Severe Obesity. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 2011 Pipeline of Ipsen.
5 DrugBank(Pharmacology-Metabolism):Spironolactone

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