Details of the Drug

General Information of Drug (ID: DMLB6UA)

• Drug Name: C[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
• Synonyms: CHEMBL507127; c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]

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); 607.7
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C35H37N5O5
  IUPAC Name: (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  Canonical SMILES: COC1=CC=C(C=C1)C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6
  InChI: InChI=1S/C35H37N5O5/c1-45-25-15-13-23(14-16-25)19-30-35(44)40-17-7-12-31(40)34(43)38-28(18-22-8-3-2-4-9-22)32(41)37-29(33(42)39-30)20-24-21-36-27-11-6-5-10-26(24)27/h2-6,8-11,13-16,21,28-31,36H,7,12,17-20H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t28-,29+,30-,31+/m0/s1
  InChIKey: OGVYQAXJPKYKOQ-XFBWMNOSSA-N
• Cross-matching ID:
  PubChem CID: 44583387
  TTD ID: D0P5IH

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.