Details of the Drug

General Information of Drug (ID: DMREJ69)

• Drug Name: Tyr-D-Ala-Gly-Trp-NMeNle-Asp-Phe-NH2
• Synonyms: Tyr-D-Ala-Gly-Trp-NMeNle-Asp-Phe-NH2; CCK-Opioid Peptide, 2; CHEMBL382349; BDBM21132; (3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]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); 884
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C45H57N9O10
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]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](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
  InChIKey: LFIFGNCFEBAIHA-XSAWFYHVSA-N
• Cross-matching ID:
  PubChem CID: 11040230
  TTD ID: D0R4GI

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.