Details of the Drug

General Information of Drug (ID: DMY5HX6)

• Drug Name: Tyr-Pro-Trp-D-Val-Bn
• Synonyms: CHEMBL577745; Tyr-Pro-Trp-D-Val-Bn

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); 652.8
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C37H44N6O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(C)[C@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)N
  InChI: InChI=1S/C37H44N6O5/c1-23(2)33(36(47)40-21-25-9-4-3-5-10-25)42-34(45)31(20-26-22-39-30-12-7-6-11-28(26)30)41-35(46)32-13-8-18-43(32)37(48)29(38)19-24-14-16-27(44)17-15-24/h3-7,9-12,14-17,22-23,29,31-33,39,44H,8,13,18-21,38H2,1-2H3,(H,40,47)(H,41,46)(H,42,45)/t29-,31-,32-,33+/m0/s1
  InChIKey: FBLJJMPPZKDLDJ-DMBLRCPMSA-N
• Cross-matching ID:
  PubChem CID: 44555370
  TTD ID: D0KQ8A

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.