Details of the Drug

General Information of Drug (ID: DMXQUKJ)

• Drug Name: H-Tyr-Pro-Phe-Phe-NH-CH2-CH2-NH Tic Dmt-H
• Synonyms: CHEMBL392469; H-Tyr-Pro-Phe-Phe-NH-CH2-CH2-NH Tic Dmt-H

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); 965.1
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C55H64N8O8
  IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCNC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CC=C(C=C7)O)N)N)C)O
  InChI: InChI=1S/C55H64N8O8/c1-34-26-42(65)27-35(2)43(34)32-45(57)55(71)63-33-40-17-10-9-16-39(40)31-49(63)52(68)59-24-23-58-50(66)46(29-36-12-5-3-6-13-36)60-51(67)47(30-37-14-7-4-8-15-37)61-53(69)48-18-11-25-62(48)54(70)44(56)28-38-19-21-41(64)22-20-38/h3-10,12-17,19-22,26-27,44-49,64-65H,11,18,23-25,28-33,56-57H2,1-2H3,(H,58,66)(H,59,68)(H,60,67)(H,61,69)/t44-,45-,46-,47-,48-,49?/m0/s1
  InChIKey: CJBITXMCHBQEBZ-PGXNEIGQSA-N
• Cross-matching ID:
  PubChem CID: 44436371
  TTD ID: D04KHE

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] A new opioid designed multiple ligand derived from the micro opioid agonist endomorphin-2 and the delta opioid antagonist pharmacophore Dmt-Tic. Bioorg Med Chem. 2007 Nov 15;15(22):6876-81.