Details of the Drug

General Information of Drug (ID: DM154G2)

• Drug Name: H-Cpa-Gly-Gly-Phe-Met-OH
• Synonyms: CHEMBL391580; H-Cpa-Gly-Gly-Phe-Met-OH

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); 600.7
  Logarithm of the Partition Coefficient (xlogp); -2.2
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C28H36N6O7S
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
  Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)C(=O)N)N
  InChI: InChI=1S/C28H36N6O7S/c1-42-12-11-21(28(40)41)34-27(39)22(14-17-5-3-2-4-6-17)33-24(36)16-31-23(35)15-32-26(38)20(29)13-18-7-9-19(10-8-18)25(30)37/h2-10,20-22H,11-16,29H2,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t20-,21-,22-/m0/s1
  InChIKey: OOJZMMQHNUJUPF-FKBYEOEOSA-N
• Cross-matching ID:
  PubChem CID: 11250396
  TTD ID: D02PIG

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] Further studies of tyrosine surrogates in opioid receptor peptide ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2656-60.