General Information of Drug (ID: DM61RG2)

Drug Name
[Tyr-Pro-Phe-NH-]2
Synonyms CHEMBL179946; [Tyr-Pro-Phe-NH-]2
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): 3 Molecular Weight (mw) 832
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C46H53N7O8
IUPAC Name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-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]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=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N
InChI
InChI=1S/C46H53N7O8/c47-35(25-31-15-19-33(54)20-16-31)45(60)52-23-7-13-39(52)44(59)50-37(27-30-11-5-2-6-12-30)42(57)51-38(28-32-17-21-34(55)22-18-32)46(61)53-24-8-14-40(53)43(58)49-36(41(48)56)26-29-9-3-1-4-10-29/h1-6,9-12,15-22,35-40,54-55H,7-8,13-14,23-28,47H2,(H2,48,56)(H,49,58)(H,50,59)(H,51,57)/t35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
PMYWZDRRZPJWHV-UNHORJANSA-N
Cross-matching ID
PubChem CID
44390663
TTD ID
D0Z9YE

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.