Details of the Drug

General Information of Drug (ID: DMVDH4I)

• Drug Name: Ac-D-pro-L-Phe-D-trp-L-Phe-NH2
• Synonyms: CHEMBL450818; Ac-D-pro-L-Phe-D-trp-L-Phe-NH2

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); 636.7
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C36H40N6O5
  IUPAC Name: (2R)-1-acetyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N
  InChI: InChI=1S/C36H40N6O5/c1-23(43)42-18-10-17-32(42)36(47)41-30(20-25-13-6-3-7-14-25)34(45)40-31(21-26-22-38-28-16-9-8-15-27(26)28)35(46)39-29(33(37)44)19-24-11-4-2-5-12-24/h2-9,11-16,22,29-32,38H,10,17-21H2,1H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31+,32+/m0/s1
  InChIKey: WEBVKDVBAOYUMD-GASGPIRDSA-N
• Cross-matching ID:
  PubChem CID: 44583427
  TTD ID: D05XCV

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] Nascent structure-activity relationship study of a diastereomeric series of kappa opioid receptor antagonists derived from CJ-15,208. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3647-50.