Details of the Drug

General Information of Drug (ID: DMSLYHQ)

Drug Name
C(his-D-phe-arg-trp-Abu)
Synonyms CHEMBL379531
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) 711.8
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C36H45N11O5
IUPAC Name
2-[3-[(3S,6S,9R,12R)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-6-yl]propyl]guanidine
Canonical SMILES
C1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5
InChI
InChI=1S/C36H45N11O5/c37-36(38)41-15-6-12-27-33(50)47-29(17-23-19-42-26-11-5-4-10-25(23)26)32(49)40-14-7-13-31(48)44-30(18-24-20-39-21-43-24)35(52)46-28(34(51)45-27)16-22-8-2-1-3-9-22/h1-5,8-11,19-21,27-30,42H,6-7,12-18H2,(H,39,43)(H,40,49)(H,44,48)(H,45,51)(H,46,52)(H,47,50)(H4,37,38,41)/t27-,28+,29-,30+/m0/s1
InChIKey
IYMUEULNOLBKRK-RRGQHJHPSA-N
Cross-matching ID
PubChem CID
44413577
TTD ID
D0U1UZ

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 Design of cyclic peptides with agonist activity at melanocortin receptor-4. Bioorg Med Chem Lett. 2006 Jul 15;16(14):3723-6.