Details of the Drug

General Information of Drug (ID: DMVWOPG)

Drug Name
C[Nle-Glu-D-Phe-Arg-Trp-Glu]-NH2
Synonyms CHEMBL382369; c[Nle-Glu-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) 860
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C42H57N11O9
IUPAC Name
3-[(2S,5R,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]propanoic 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)CCC(=O)O
InChI
InChI=1S/C42H57N11O9/c1-2-3-13-29-37(58)51-31(17-19-35(55)56)39(60)52-32(21-24-10-5-4-6-11-24)40(61)50-30(15-9-20-46-42(44)45)38(59)53-33(22-25-23-47-27-14-8-7-12-26(25)27)41(62)49-28(36(43)57)16-18-34(54)48-29/h4-8,10-12,14,23,28-33,47H,2-3,9,13,15-22H2,1H3,(H2,43,57)(H,48,54)(H,49,62)(H,50,61)(H,51,58)(H,52,60)(H,53,59)(H,55,56)(H4,44,45,46)/t28-,29-,30-,31+,32+,33-/m0/s1
InChIKey
ZIKRFHYQHLHVCP-HSPZZYPGSA-N
Cross-matching ID
PubChem CID
44408399
TTD ID
D0B9NH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor (MCR) TTEOSZT NOUNIPROTAC Inhibitor [1]
Melanocortin receptor 3 (MC3R) TTNI91K MC3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.