Details of the Drug

General Information of Drug (ID: DMQUNGC)

• Drug Name: H-Tyr-Pro-Dap(6DMN)-Phe-NH2
• Synonyms: CHEMBL207661; H-Tyr-Pro-Dap(6DMN)-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); 733.8
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C40H43N7O7
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[6-(dimethylamino)-1,3-dioxobenzo[f]isoindol-2-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CN(C)C1=CC2=CC3=C(C=C2C=C1)C(=O)N(C3=O)CC(C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=C(C=C6)O)N
  InChI: InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1
  InChIKey: OHGKVUSMHZDAKH-SHROADRVSA-N
• Cross-matching ID:
  PubChem CID: 44412206
  TTD ID: D0ZI5Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_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 mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

References

• [1] 6-N,N-dimethylamino-2,3-naphthalimide: a new environment-sensitive fluorescent probe in delta- and mu-selective opioid peptides. J Med Chem. 2006 Jun 15;49(12):3653-8.