Details of the Drug

General Information of Drug (ID: DMLEUF6)

• Drug Name: Tyr-Pro-Phe-D-Ala-Bn
• Synonyms: CHEMBL577748; Tyr-Pro-Phe-D-Ala-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); 585.7
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C33H39N5O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: 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/C33H39N5O5/c1-22(30(40)35-21-25-11-6-3-7-12-25)36-31(41)28(20-23-9-4-2-5-10-23)37-32(42)29-13-8-18-38(29)33(43)27(34)19-24-14-16-26(39)17-15-24/h2-7,9-12,14-17,22,27-29,39H,8,13,18-21,34H2,1H3,(H,35,40)(H,36,41)(H,37,42)/t22-,27+,28+,29+/m1/s1
  InChIKey: FFJZWXQQTXSXFM-GDNYIZLESA-N
• Cross-matching ID:
  PubChem CID: 45487600
  TTD ID: D0F8CD

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.