Details of the Drug

General Information of Drug (ID: DM7QAES)

• Drug Name: H-Tyr-c[D-Cys-Gly-Phe-D-Cys]NH2
• Synonyms: CHEMBL220327; H-Tyr-c[D-Cys-Gly-Phe-D-Cys]NH2

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); 588.7
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C26H32N6O6S2
  IUPAC Name: (4R,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
  Canonical SMILES: C1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
  InChI: InChI=1S/C26H32N6O6S2/c27-18(10-16-6-8-17(33)9-7-16)24(36)32-21-14-40-39-13-20(23(28)35)31-26(38)19(11-15-4-2-1-3-5-15)30-22(34)12-29-25(21)37/h1-9,18-21,33H,10-14,27H2,(H2,28,35)(H,29,37)(H,30,34)(H,31,38)(H,32,36)/t18-,19-,20-,21-/m0/s1
  InChIKey: VUVASMYWPNXOGI-TUFLPTIASA-N
• Cross-matching ID:
  PubChem CID: 44420667
  TTD ID: D0W6OP

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 kappa (OPRK1)	TTQW87Y	OPRK_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] Dicarba analogues of the cyclic enkephalin peptides H-Tyr-c[D-Cys-Gly-Phe-D(or L)-Cys]NH(2) retain high opioid activity. J Med Chem. 2007 Mar 22;50(6):1414-7.