General Information of Drug (ID: DMXJAOI)

Drug Name
C[Nle-Asp-D-Phe-Arg-Trp-Glu]-NH2
Synonyms CHEMBL203170; c[Nle-Asp-D-Phe-Arg-Trp-Glu]-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 845.9
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C41H55N11O9
IUPAC Name
2-[(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]acetic acid
Canonical SMILES
CCCC[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](CCC(=O)N1)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C41H55N11O9/c1-2-3-13-28-36(57)52-32(21-34(54)55)40(61)50-30(19-23-10-5-4-6-11-23)38(59)49-29(15-9-18-45-41(43)44)37(58)51-31(20-24-22-46-26-14-8-7-12-25(24)26)39(60)48-27(35(42)56)16-17-33(53)47-28/h4-8,10-12,14,22,27-32,46H,2-3,9,13,15-21H2,1H3,(H2,42,56)(H,47,53)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,57)(H,54,55)(H4,43,44,45)/t27-,28-,29-,30+,31-,32-/m0/s1
InChIKey
HUAMIBCEKZFYST-BCLKUREPSA-N
Cross-matching ID
PubChem CID
11629290
TTD ID
D04BOG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanocortin receptor 4 (MC4R) DTT MC4R 5.64E-01 -0.04 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Development of cyclic gamma-MSH analogues with selective hMC3R agonist and hMC3R/hMC5R antagonist activities. J Med Chem. 2006 Mar 23;49(6):1946-52.