Details of the Drug

General Information of Drug (ID: DMHXTWK)

• Drug Name: C[L-Ala-D-pro-L-Phe-D-trp]
• Synonyms: CHEMBL499595; c[L-Ala-D-pro-L-Phe-D-trp]; SCHEMBL7991248

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); 501.6
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H31N5O4
  IUPAC Name: (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  Canonical SMILES: C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5
  InChI: InChI=1S/C28H31N5O4/c1-17-28(37)33-13-7-12-24(33)27(36)32-22(14-18-8-3-2-4-9-18)26(35)31-23(25(34)30-17)15-19-16-29-21-11-6-5-10-20(19)21/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t17-,22-,23+,24+/m0/s1
  InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
• Cross-matching ID:
  PubChem CID: 44583393
  TTD ID: D09SBU

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.