Details of the Drug

General Information of Drug (ID: DMH6JOU)

• Drug Name: H-Dmt-Tic-Gly-NH-CH2-Bid
• Synonyms: (3S)-N-[(1H-Benzimidazole-2-ylmethyl)carbamoylmethyl]-2-[(S)-3-(2,6-dimethyl-4-hydroxyphenyl)-2-aminopropionyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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); 554.6
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C31H34N6O4
  IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC(=O)NCC4=NC5=CC=CC=C5N4)N)C)O
  InChI: InChI=1S/C31H34N6O4/c1-18-11-22(38)12-19(2)23(18)14-24(32)31(41)37-17-21-8-4-3-7-20(21)13-27(37)30(40)34-16-29(39)33-15-28-35-25-9-5-6-10-26(25)36-28/h3-12,24,27,38H,13-17,32H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)/t24-,27?/m0/s1
  InChIKey: LKKOHYJIXKBADA-BXXZMZEQSA-N
• Cross-matching ID:
  PubChem CID: 44375729
  TTD ID: D00MEM

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 2',6'-dimethyl-L-tyrosine (Dmt) opioid peptidomimetics based on the Aba-Gly scaffold. Development of unique mu-opioid receptor ligands. J Med Chem. 2006 Jun 29;49(13):3990-3.