Details of the Drug

General Information of Drug (ID: DM7IEU2)

• Drug Name: H-2',6'-dimethyltyrosine-Tic-Phe-Phe-OH
• Synonyms: CHEMBL555206; BDBM50299557; H-2'',6''-dimethyltyrosine-Tic-Phe-Phe-OH; (S)-2-((S)-2-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-phenylpropanamido)-3-phenylpropanoic acid

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); 662.8
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C39H42N4O6
  IUPAC Name: (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)N)C)O
  InChI: InChI=1S/C39H42N4O6/c1-24-17-30(44)18-25(2)31(24)22-32(40)38(47)43-23-29-16-10-9-15-28(29)21-35(43)37(46)41-33(19-26-11-5-3-6-12-26)36(45)42-34(39(48)49)20-27-13-7-4-8-14-27/h3-18,32-35,44H,19-23,40H2,1-2H3,(H,41,46)(H,42,45)(H,48,49)/t32-,33-,34-,35-/m0/s1
  InChIKey: SZIMPGYQGJRODH-BBACVFHCSA-N
• Cross-matching ID:
  PubChem CID: 45273695
  TTD ID: D0M6CZ

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] Agonist vs antagonist behavior of delta opioid peptides containing novel phenylalanine analogues in place of Tyr(1). J Med Chem. 2009 Nov 12;52(21):6941-5.