Details of the Drug

General Information of Drug (ID: DMHK70B)

• Drug Name: H-Dmt-D-Arg(NO2)-Phe-Lys(Z)-NH2
• Synonyms: CHEMBL371856; H-Dmt-D-Arg(NO2)-Phe-Lys(Z)-NH2

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); 818.9
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C40H54N10O9
  IUPAC Name: benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
  Canonical SMILES: CC1=CC(=CC(=C1CC(C(=O)N[C@H](CCCN=C(N)N[N+](=O)[O-])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCNC(=O)OCC3=CC=CC=C3)C(=O)N)N)C)O
  InChI: InChI=1S/C40H54N10O9/c1-25-20-29(51)21-26(2)30(25)23-31(41)36(53)47-33(17-11-19-44-39(43)49-50(57)58)37(54)48-34(22-27-12-5-3-6-13-27)38(55)46-32(35(42)52)16-9-10-18-45-40(56)59-24-28-14-7-4-8-15-28/h3-8,12-15,20-21,31-34,51H,9-11,16-19,22-24,41H2,1-2H3,(H2,42,52)(H,45,56)(H,46,55)(H,47,53)(H,48,54)(H3,43,44,49)/t31?,32-,33+,34-/m0/s1
  InChIKey: LMMJRHRZYGSRLK-OPTRWXFLSA-N
• Cross-matching ID:
  PubChem CID: 44399141
  TTD ID: D01JSA

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] From the potent and selective mu opioid receptor agonist H-Dmt-d-Arg-Phe-Lys-NH(2) to the potent delta antagonist H-Dmt-Tic-Phe-Lys(Z)-OH. J Med Chem. 2005 Aug 25;48(17):5608-11.