Details of the Drug

General Information of Drug (ID: DMEQBS3)

• Drug Name: 3,6-bis(Dmt-Tic-NH-propyl)-2(1H)-pyrazinone
• Synonyms: CHEMBL381874; 3,6-bis(Dmt-Tic-NH-propyl)-2(1H)-pyrazinone

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); 925.1
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C53H64N8O7
  IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[3-[5-[3-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCC4=C(N=C(C(=O)N4)CCCNC(=O)C5CC6=CC=CC=C6CN5C(=O)[C@H](CC7=C(C=C(C=C7C)O)C)N)C)N)C)O
  InChI: InChI=1S/C53H64N8O7/c1-30-20-39(62)21-31(2)41(30)26-43(54)52(67)60-28-37-14-8-6-12-35(37)24-47(60)50(65)56-18-10-16-45-34(5)58-46(49(64)59-45)17-11-19-57-51(66)48-25-36-13-7-9-15-38(36)29-61(48)53(68)44(55)27-42-32(3)22-40(63)23-33(42)4/h6-9,12-15,20-23,43-44,47-48,62-63H,10-11,16-19,24-29,54-55H2,1-5H3,(H,56,65)(H,57,66)(H,59,64)/t43-,44-,47?,48?/m0/s1
  InChIKey: NATWHSVYZBCLOS-OYVXWBFTSA-N
• Cross-matching ID:
  PubChem CID: 44405208
  TTD ID: D08VOC

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] Potent Dmt-Tic pharmacophoric delta- and mu-opioid receptor antagonists. J Med Chem. 2005 Dec 15;48(25):8035-44.