Details of the Drug

General Information of Drug (ID: DMY9NIJ)

• Drug Name: Tyr-D-Nle-Gly-D-Trp-Nle-Asp-Phe-NH2
• Synonyms: Tyr-D-Nle-Gly-D-Trp-Nle-Asp-Phe-NH2; CCK-Opioid Peptide, 15; CHEMBL205306; BDBM21145; (3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]acetamido}-3-(1H-indol-3-yl)propanamido]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); 912
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C47H61N9O10
  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]amino]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@@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/C47H61N9O10/c1-3-5-15-35(53-43(62)33(48)22-29-18-20-31(57)21-19-29)44(63)51-27-40(58)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(65)54-36(16-6-4-2)45(64)56-39(25-41(59)60)47(66)55-37(42(49)61)23-28-12-8-7-9-13-28/h7-14,17-21,26,33,35-39,50,57H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,65)(H,55,66)(H,56,64)(H,59,60)/t33-,35+,36-,37-,38+,39-/m0/s1
  InChIKey: YVOYRMXNVINXII-PREDZLEHSA-N
• Cross-matching ID:
  PubChem CID: 11722088
  TTD ID: D0V0RB

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]
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.