Details of the Drug

General Information of Drug (ID: DMOI1U5)

• Drug Name: H-Dmt-Tic-(2S,3R)-beta-MeCha-Phe-NH2
• Synonyms: CHEMBL415426; H-Dmt-Tic-(2S,3R)-beta-MeCha-Phe-NH2

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); 681.9
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C40H51N5O5
  IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)N[C@@H]([C@H](C)C4CCCCC4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)N)C)O
  InChI: InChI=1S/C40H51N5O5/c1-24-18-31(46)19-25(2)32(24)22-33(41)40(50)45-23-30-17-11-10-16-29(30)21-35(45)38(48)44-36(26(3)28-14-8-5-9-15-28)39(49)43-34(37(42)47)20-27-12-6-4-7-13-27/h4,6-7,10-13,16-19,26,28,33-36,46H,5,8-9,14-15,20-23,41H2,1-3H3,(H2,42,47)(H,43,49)(H,44,48)/t26-,33+,34+,35?,36+/m1/s1
  InChIKey: KIHHZGQBWZPIMS-IAEIRYAQSA-N
• Cross-matching ID:
  PubChem CID: 44418917
  TTD ID: D0ES7P

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] Beta-methyl substitution of cyclohexylalanine in Dmt-Tic-Cha-Phe peptides results in highly potent delta opioid antagonists. J Med Chem. 2007 Jan 25;50(2):328-33.