Details of the Drug

General Information of Drug (ID: DM0NTU5)

• Drug Name: C[L-Phe-D-pro-L-Phe-D-trp]
• Synonyms: CHEMBL502411; c[L-Phe-D-pro-L-Phe-D-trp]; SCHEMBL7980647

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 577.7
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C34H35N5O4
  IUPAC Name: (3S,6R,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  Canonical SMILES: C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6
  InChI: InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28+,29-,30+/m0/s1
  InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
• Cross-matching ID:
  PubChem CID: 44583373
  TTD ID: D09BWX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
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 kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

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.