General Information of Drug (ID: DMLYGPW)

Drug Name
Ac-Nle-c[Asp-His-DNaI(2')-Pro-Trp-Lys]-NH2
Synonyms CHEMBL194552; BDBM50268798
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1015.2
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C53H66N12O9
IUPAC Name
(3R,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
Canonical SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C
InChI
InChI=1S/C53H66N12O9/c1-3-4-15-40(59-31(2)66)48(69)62-43-27-46(67)56-21-10-9-17-39(47(54)68)60-49(70)41(25-35-28-57-38-16-8-7-14-37(35)38)63-52(73)45-18-11-22-65(45)53(74)44(24-32-19-20-33-12-5-6-13-34(33)23-32)64-50(71)42(61-51(43)72)26-36-29-55-30-58-36/h5-8,12-14,16,19-20,23,28-30,39-45,57H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,54,68)(H,55,58)(H,56,67)(H,59,66)(H,60,70)(H,61,72)(H,62,69)(H,63,73)(H,64,71)/t39-,40-,41-,42-,43-,44+,45-/m0/s1
InChIKey
NUEQNUVEEKTGQM-GTBIJRGCSA-N
Cross-matching ID
PubChem CID
16724004
TTD ID
D0U6XP

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 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 Substitution of arginine with proline and proline derivatives in melanocyte-stimulating hormones leads to selectivity for human melanocortin 4 rece... J Med Chem. 2009 Jun 25;52(12):3627-35.