Details of the Drug

General Information of Drug (ID: DM0BGNE)

• Drug Name: H-Dmt-Tic-NH-(CH2)6-NH-Phe-H
• Synonyms: CHEMBL198909; H-Dmt-Tic-NH-(CH2)6-NH-Phe-H

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); 613.8
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C36H47N5O4
  IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[6-[[(2S)-2-amino-3-phenylpropanoyl]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)[C@H](CC4=CC=CC=C4)N)N)C)O
  InChI: InChI=1S/C36H47N5O4/c1-24-18-29(42)19-25(2)30(24)22-32(38)36(45)41-23-28-15-9-8-14-27(28)21-33(41)35(44)40-17-11-4-3-10-16-39-34(43)31(37)20-26-12-6-5-7-13-26/h5-9,12-15,18-19,31-33,42H,3-4,10-11,16-17,20-23,37-38H2,1-2H3,(H,39,43)(H,40,44)/t31-,32-,33?/m0/s1
  InChIKey: VWEMLWZEBKVSHE-KOPQTXDBSA-N
• Cross-matching ID:
  PubChem CID: 44405656
  TTD ID: D0U4LU

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] New series of potent delta-opioid antagonists containing the H-Dmt-Tic-NH-hexyl-NH-R motif. Bioorg Med Chem Lett. 2005 Dec 15;15(24):5517-20.