Details of the Drug

General Information of Drug (ID: DMZTRQ0)

• Drug Name: [Tyr-Pro-Phe-NH-CH2-]2
• Synonyms: CHEMBL180286; [Tyr-Pro-Phe-NH-CH2-]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); 860
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C48H57N7O8
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-5-[[(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]-3-oxo-1-phenylpentan-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)CCN[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/C48H57N7O8/c49-37(27-33-15-19-35(56)20-16-33)47(62)54-25-7-13-41(54)45(60)52-38(28-31-9-3-1-4-10-31)43(58)23-24-51-40(30-34-17-21-36(57)22-18-34)48(63)55-26-8-14-42(55)46(61)53-39(44(50)59)29-32-11-5-2-6-12-32/h1-6,9-12,15-22,37-42,51,56-57H,7-8,13-14,23-30,49H2,(H2,50,59)(H,52,60)(H,53,61)/t37-,38-,39-,40-,41-,42-/m0/s1
  InChIKey: SDEZJRFUZMVTCN-UJKKYYSESA-N
• Cross-matching ID:
  PubChem CID: 44390664
  TTD ID: D0J9DO

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.