Bioactive Compound Details

BioIDbio2956
NameSETMELANOTIDE
ChEMBL IDCHEMBL3301624
Molecular FormulaC49H68N18O9S2
Molecular Weight1117.33
Molecular Weight (Monoisotopic)1116.4858
TypeProtein
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBIM-22493|Imcivree|RM-493|SETMELANOTIDA|SETMELANOTIDE|Setmelanotide
SmilesCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O
InchiInChI=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
Inchi KeyHDHDTKMUACZDAA-PHNIDTBTSA-N
Molecular SpeciesNone
Targets6.0
Bioactivities21.0
Np Likeness ScoreNone
Records Key['SETMELANOTIDE', 'SETMELANOTIDE', 'RM493', 'SETMELANOTIDE', 'SETMELANOTIDE', 'RM-493', '65']
Records Name['SETMELANOTIDE', 'SETMELANOTIDE', '(4R,7S,10S,13R,16S,19R,22R)-16-((1H-imidazol-4-yl)methyl)-7-((1H-indol-3-yl)methyl)-22-((S)-2-acetamido-5-guanidinopentanamido)-13-benzyl-10-(3-guanidinopropyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide', 'SETMELANOTIDE', 'SETMELANOTIDE', 'Setmelanotide', 'Setmelanotide']
Withdrawn FlagFalse
Orphan1

Molecular Structure

2D Molecular Structure