Details of the Drug

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
• #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 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

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.