Details of the Drug

General Information of Drug (ID: DM2CEWT)

• Drug Name: Tyr-D-Phe-Gly-D-Trp-NMeNle-Asp-Phe-NH2
• Synonyms: Tyr-D-Phe-Gly-D-Trp-NMeNle-Asp-Phe-NH2; CCK-Opioid Peptide, 10; CHEMBL218327; BDBM21140; H-Tyr-DPhe-Gly-DTrp-NMeNle-Asp-Phe-NH(2); (3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]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); 960.1
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C51H61N9O10
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]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](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)N
  InChI: InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42+,43-/m0/s1
  InChIKey: KKPFQTRKARZYLE-YKEIYGJZSA-N
• Cross-matching ID:
  PubChem CID: 10942040
  TTD ID: D0TR0U

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.