Details of the Drug

General Information of Drug (ID: DMIPXCZ)

• Drug Name: H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-Nle-Trp-Boc
• Synonyms: CHEMBL405192; H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-Nle-Trp-Boc

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1134.2
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 32
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C58H71N9O15
  IUPAC Name: (3S)-3-[[(2S)-2-[2-[(2S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NN[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O
  InChI: InChI=1S/C58H71N9O15/c1-6-7-21-41(52(74)64-46(56(79)80)30-38-33-67(57(81)82-58(3,4)5)47-22-15-14-20-40(38)47)61-53(75)42(31-49(70)71)62-54(76)44(28-36-18-12-9-13-19-36)66-65-43(27-35-16-10-8-11-17-35)51(73)59-32-48(69)60-34(2)50(72)63-45(55(77)78)29-37-23-25-39(68)26-24-37/h8-20,22-26,33-34,41-46,65-66,68H,6-7,21,27-32H2,1-5H3,(H,59,73)(H,60,69)(H,61,75)(H,62,76)(H,63,72)(H,64,74)(H,70,71)(H,77,78)(H,79,80)/t34-,41+,42+,43+,44+,45+,46+/m1/s1
  InChIKey: IYNMVGGOTRCWGJ-CHAGIDMDSA-N
• Cross-matching ID:
  PubChem CID: 44408524
  TTD ID: D0N6DN

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] Design and synthesis of novel hydrazide-linked bifunctional peptides as delta/mu opioid receptor agonists and CCK-1/CCK-2 receptor antagonists. J Med Chem. 2006 Mar 9;49(5):1773-80.