Details of the Drug

General Information of Drug (ID: DM1QZ9X)

• Drug Name: Tyr-Pro-Phe-D-Val-Bn
• Synonyms: CHEMBL577746; Tyr-Pro-Phe-D-Val-Bn

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 613.7
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C35H43N5O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(C)[C@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C35H43N5O5/c1-23(2)31(34(44)37-22-26-12-7-4-8-13-26)39-32(42)29(21-24-10-5-3-6-11-24)38-33(43)30-14-9-19-40(30)35(45)28(36)20-25-15-17-27(41)18-16-25/h3-8,10-13,15-18,23,28-31,41H,9,14,19-22,36H2,1-2H3,(H,37,44)(H,38,43)(H,39,42)/t28-,29-,30-,31+/m0/s1
  InChIKey: XAWPZZPZRCUIDR-XHPANXIASA-N
• Cross-matching ID:
  PubChem CID: 44555371
  TTD ID: D0J5IR

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] Molecular modeling studies to predict the possible binding modes of endomorphin analogs in mu opioid receptor. Bioorg Med Chem Lett. 2009 Sep 15;19(18):5387-91.