Details of the Drug

General Information of Drug (ID: DM483BG)

• Drug Name: H-Dmt-Tic-D-Asp-N(Me)-Ph
• Synonyms: CHEMBL502302; H-Dmt-Tic-D-Asp-N(Me)-Ph

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 572.7
  Logarithm of the Partition Coefficient (xlogp); 0.4
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C32H36N4O6
  IUPAC Name: (3R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(N-methylanilino)-4-oxobutanoic acid
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@H](CC(=O)O)C(=O)N(C)C4=CC=CC=C4)N)C)O
  InChI: InChI=1S/C32H36N4O6/c1-19-13-24(37)14-20(2)25(19)16-26(33)31(41)36-18-22-10-8-7-9-21(22)15-28(36)30(40)34-27(17-29(38)39)32(42)35(3)23-11-5-4-6-12-23/h4-14,26-28,37H,15-18,33H2,1-3H3,(H,34,40)(H,38,39)/t26-,27+,28-/m0/s1
  InChIKey: HEKBLCZSNQVJKZ-IARZGTGTSA-N
• Cross-matching ID:
  PubChem CID: 25033947
  TTD ID: D00QLH

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] Further studies on lead compounds containing the opioid pharmacophore Dmt-Tic. J Med Chem. 2008 Aug 28;51(16):5109-17.