Details of the Drug

General Information of Drug (ID: DMOU43H)

• Drug Name: Tyr-Pro-Dmt-Phe-NH2
• Synonyms: CHEMBL228512; Tyr-Pro-Dmt-Phe-NH2

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 601.7
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C33H39N5O6
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC1=C(C=CC(=C1)O)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C33H39N5O6/c1-20-16-25(40)14-11-23(20)19-28(31(42)36-27(30(35)41)18-21-6-3-2-4-7-21)37-32(43)29-8-5-15-38(29)33(44)26(34)17-22-9-12-24(39)13-10-22/h2-4,6-7,9-14,16,26-29,39-40H,5,8,15,17-19,34H2,1H3,(H2,35,41)(H,36,42)(H,37,43)/t26-,27-,28-,29-/m0/s1
  InChIKey: NGVFBRDVYVEPFY-DZUOILHNSA-N
• Cross-matching ID:
  PubChem CID: 44424809
  TTD ID: D07BXN

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] Bifunctional [2',6'-dimethyl-L-tyrosine1]endomorphin-2 analogues substituted at position 3 with alkylated phenylalanine derivatives yield potent mi... J Med Chem. 2007 Jun 14;50(12):2753-66.