Details of the Drug

General Information of Drug (ID: DMSGMPU)

• Drug Name: Tyr-Pro-Phg-Pro-NH2
• Synonyms: CHEMBL425421; Tyr-Pro-Phg-Pro-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 507.6
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C27H33N5O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]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](C3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)N
  InChI: InChI=1S/C27H33N5O5/c28-20(16-17-10-12-19(33)13-11-17)26(36)32-15-5-9-22(32)25(35)30-23(18-6-2-1-3-7-18)27(37)31-14-4-8-21(31)24(29)34/h1-3,6-7,10-13,20-23,33H,4-5,8-9,14-16,28H2,(H2,29,34)(H,30,35)/t20-,21-,22-,23-/m0/s1
  InChIKey: QTYFABXBYBNUEU-MLCQCVOFSA-N
• Cross-matching ID:
  PubChem CID: 44413146
  TTD ID: D0C2ZW

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] Opioid receptor binding and antinociceptive activity of the analogues of endomorphin-2 and morphiceptin with phenylalanine mimics in the position 3... Bioorg Med Chem Lett. 2006 Jul 15;16(14):3688-92.