Details of the Drug

General Information of Drug (ID: DM0VP79)

Drug Name
C[CO-(CH2)3-CO-Pro-D-Phe-Arg-Trp-Lys]-NH2
Synonyms CHEMBL398664; c[CO-(CH2)3-CO-Pro-D-Phe-Arg-Trp-Lys]-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): 2 Molecular Weight (mw) 800
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C41H57N11O6
IUPAC Name
(11S,14S,17S,20R,23S)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,13,16,19,22-pentaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
Canonical SMILES
C1CCNCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1)C(=O)N)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC=CC=C5
InChI
InChI=1S/C41H57N11O6/c42-36(54)30-15-6-7-19-45-20-9-18-35(53)52-22-10-17-34(52)40(58)51-32(23-26-11-2-1-3-12-26)38(56)49-31(16-8-21-46-41(43)44)37(55)50-33(39(57)48-30)24-27-25-47-29-14-5-4-13-28(27)29/h1-5,11-14,25,30-34,45,47H,6-10,15-24H2,(H2,42,54)(H,48,57)(H,49,56)(H,50,55)(H,51,58)(H4,43,44,46)/t30-,31-,32+,33-,34-/m0/s1
InChIKey
VFHJQMPJMWPJBF-UBLLTGQXSA-N
Cross-matching ID
PubChem CID
44445082
TTD ID
D01VMU

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 Structure-activity relationships of cyclic lactam analogues of alpha-melanocyte-stimulating hormone (alpha-MSH) targeting the human melanocortin-3 ... J Med Chem. 2008 Jan 24;51(2):187-95.