Details of the Drug

General Information of Drug (ID: DM8AMGF)

Drug Name
C[CO-2,3-pyrazine-CO-D-Phe-Arg-Trp-Lys]-NH2
Synonyms CHEMBL438744; c[CO-2,3-pyrazine-CO-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) 766.8
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C38H46N12O6
IUPAC Name
(4R,7S,10S,13S)-4-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide
Canonical SMILES
C1CCNC(=O)C2=NC=CN=C2C(=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/C38H46N12O6/c39-32(51)26-13-6-7-15-44-36(55)30-31(43-18-17-42-30)37(56)50-28(19-22-9-2-1-3-10-22)34(53)48-27(14-8-16-45-38(40)41)33(52)49-29(35(54)47-26)20-23-21-46-25-12-5-4-11-24(23)25/h1-5,9-12,17-18,21,26-29,46H,6-8,13-16,19-20H2,(H2,39,51)(H,44,55)(H,47,54)(H,48,53)(H,49,52)(H,50,56)(H4,40,41,45)/t26-,27-,28+,29-/m0/s1
InChIKey
JJPMYGFCLXEQSM-FKWFRFQNSA-N
Cross-matching ID
PubChem CID
24774602
TTD ID
D0GN9K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor 1 (MC1R) TT0MV2T MSHR_HUMAN Inhibitor [1]
Melanocortin receptor 3 (MC3R) TTNI91K MC3R_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 1 (MC1R) DTT MC1R 1.44E-06 0.41 2.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.