Details of the Drug

General Information of Drug (ID: DMRG2CU)

• Drug Name: 1,6-bis-(Dmt-Tic-amino)hexane
• Synonyms: CHEMBL197185; 1,6-bis-(Dmt-Tic-amino)hexane

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 817
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C48H60N6O6
  IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCCCCNC(=O)C4CC5=CC=CC=C5CN4C(=O)[C@H](CC6=C(C=C(C=C6C)O)C)N)N)C)O
  InChI: InChI=1S/C48H60N6O6/c1-29-19-37(55)20-30(2)39(29)25-41(49)47(59)53-27-35-15-9-7-13-33(35)23-43(53)45(57)51-17-11-5-6-12-18-52-46(58)44-24-34-14-8-10-16-36(34)28-54(44)48(60)42(50)26-40-31(3)21-38(56)22-32(40)4/h7-10,13-16,19-22,41-44,55-56H,5-6,11-12,17-18,23-28,49-50H2,1-4H3,(H,51,57)(H,52,58)/t41-,42-,43?,44?/m0/s1
  InChIKey: VJIXEMXKNBJTQB-GCGBLBKRSA-N
• Cross-matching ID:
  PubChem CID: 44405159
  TTD ID: D0S3LK

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.