Details of the Drug

General Information of Drug (ID: DM8THU2)

• Drug Name: Tyr-Pro-Gly-Trp-NMeNle-Asp-Phe-NH2
• Synonyms: Tyr-Pro-Gly-Trp-NMeNle-Asp-Phe-NH2; CCK-Opioid Peptide, 5; CHEMBL382409; BDBM21135; (3S)-3-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

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); 910
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 23
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C47H59N9O10
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N(C)C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)N
  InChI: InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39-/m0/s1
  InChIKey: XMLJSDGQSNTHPG-WYLSNLDWSA-N
• Cross-matching ID:
  PubChem CID: 11629355
  TTD ID: D06NIP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Inhibitor	[1]
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_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 delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

References

• [1] Structure-activity relationships of bifunctional peptides based on overlapping pharmacophores at opioid and cholecystokinin receptors. J Med Chem. 2006 May 18;49(10):2868-75.