Setmelanotide

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Setmelanotide
Accession Number
DB11700
Type
Small Molecule
Groups
Investigational
Description

Setmelanotide has been investigated for the treatment of Obese and Overweight.

Structure
Thumb
Synonyms
Not Available
External IDs
Rm 493 / RM-493
Categories
UNII
N7T15V1FUY
CAS number
920014-72-8
Weight
Average: 1117.32
Monoisotopic: 1116.48580819
Chemical Formula
C49H68N18O9S2
InChI Key
HDHDTKMUACZDAA-PHNIDTBTSA-N
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
IUPAC Name
(4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide
SMILES
C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11993702
PubChem Substance
347828065
ChemSpider
10166169
ChEMBL
CHEMBL3301624
Wikipedia
Setmelanotide

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentBMI >27 kg/m2 / Obese1
1CompletedTreatmentBMI >30 kg/m2 / Obesity, Morbid1
1, 2CompletedTreatmentBMI >27 kg/m21
2CompletedTreatmentBMI >27 kg/m21
2CompletedTreatmentPrader-Willi Syndrome1
2RecruitingTreatmentHomozygous or Compound Heterozygous POMC, LEPR or PCSK1 Gene Mutation1
2, 3RecruitingTreatmentAlstrom Syndrome / Laurence-Moon-Bardet-Biedl syndrome / Leptin Receptor Deficiency Obesity / Pro-opiomelanocortin (POMC) Deficiency Obesity (Heterozygous or Epigenetic) / Smith-Magenis Syndrome1
2, 3RecruitingTreatmentObesity Associated With Defects in Leptin-melanocortin Pathway1
2, 3RecruitingTreatmentPro-opiomelanocortin (POMC) Deficiency Obesity1
3RecruitingTreatmentAlström Syndrome (AS) / Bardet Biedl Syndrome (BBS)1
3RecruitingTreatmentLeptin Receptor Deficiency Obesity1
Not AvailableNo Longer AvailableNot AvailableHypertriglyceridemias1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0259 mg/mLALOGPS
logP-0.46ALOGPS
logP-5.4ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.98ChemAxon
pKa (Strongest Basic)11.68ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area444.16 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity311.46 m3·mol-1ChemAxon
Polarizability114.33 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / N-acyl-alpha amino acids and derivatives / Macrolactams / Alpha amino acid amides / 3-alkylindoles / Substituted pyrroles / Benzene and substituted derivatives / N-acyl amines / Acetamides / Heteroaromatic compounds
show 12 more
Substituents
Alpha-oligopeptide / Cyclic alpha peptide / Macrolactam / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / 3-alkylindole / Indole or derivatives / Indole
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:40 / Updated on June 04, 2019 07:26