General Information of Drug (ID: DME6TNL)

Drug Name
[Tyr-Pro-Phe-Phe-NH-]2
Synonyms CHEMBL386887
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1126.3
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C64H71N9O10
IUPAC Name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N
InChI
InChI=1S/C64H71N9O10/c65-49(35-45-25-29-47(74)30-26-45)63(82)72-33-13-23-55(72)61(80)70-53(39-44-21-11-4-12-22-44)59(78)68-51(37-42-17-7-2-8-18-42)60(79)71-54(40-46-27-31-48(75)32-28-46)64(83)73-34-14-24-56(73)62(81)69-52(38-43-19-9-3-10-20-43)58(77)67-50(57(66)76)36-41-15-5-1-6-16-41/h1-12,15-22,25-32,49-56,74-75H,13-14,23-24,33-40,65H2,(H2,66,76)(H,67,77)(H,68,78)(H,69,81)(H,70,80)(H,71,79)/t49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKey
DEEQOLBYTQLJHH-MENCHSDRSA-N
Cross-matching ID
PubChem CID
44390628
TTD ID
D01ESN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_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
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationship of the novel bivalent and C-terminal modified analogues of endomorphin-2. Bioorg Med Chem Lett. 2005 Apr 1;15(7):1847-50.