Details of the Drug

General Information of Drug (ID: DMQREP2)

• Drug Name: Tyr-D-Nle-Gly-D-Trp-NMeNle-Asp-Phe-NH2
• Synonyms: Tyr-D-Nle-Gly-D-Trp-NMeNle-Asp-Phe-NH2; CCK-Opioid Peptide, 12; CHEMBL408083; BDBM21142; (3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]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); 926.1
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C48H63N9O10
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]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)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39+,40-/m0/s1
  InChIKey: KJQHRGYUFQCLJG-KOPATMAISA-N
• Cross-matching ID:
  PubChem CID: 11614928
  TTD ID: D0E2OG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Inhibitor	[1]
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Inhibitor	[1]
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] 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.