Details of the Drug

General Information of Drug (ID: DMFIPXA)

• Drug Name: Tyr-Pro-Trp-D-Ala-Bn
• Synonyms: CHEMBL577747; Tyr-Pro-Trp-D-Ala-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); 624.7
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C35H40N6O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: 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/C35H40N6O5/c1-22(32(43)38-20-24-8-3-2-4-9-24)39-33(44)30(19-25-21-37-29-11-6-5-10-27(25)29)40-34(45)31-12-7-17-41(31)35(46)28(36)18-23-13-15-26(42)16-14-23/h2-6,8-11,13-16,21-22,28,30-31,37,42H,7,12,17-20,36H2,1H3,(H,38,43)(H,39,44)(H,40,45)/t22-,28+,30+,31+/m1/s1
  InChIKey: IRQJYTHTLNHEDS-QVBNWNEOSA-N
• Cross-matching ID:
  PubChem CID: 44555372
  TTD ID: D0W3PR

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.