Details of the Drug

General Information of Drug (ID: DMB2TCF)

• Drug Name: Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-NMeNle-D-Trp-Boc
• Synonyms: CHEMBL374325; Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-NMeNle-D-Trp-Boc

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1148.3
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 32
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C59H73N9O15
  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-[[(1R)-1-carboxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-1-oxohexan-2-yl]-methylamino]-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)N(C)C(=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/C59H73N9O15/c1-7-8-22-48(54(76)64-46(57(80)81)31-39-34-68(58(82)83-59(3,4)5)47-23-16-15-21-41(39)47)67(6)55(77)44(32-50(71)72)62-53(75)43(29-37-19-13-10-14-20-37)66-65-42(28-36-17-11-9-12-18-36)52(74)60-33-49(70)61-35(2)51(73)63-45(56(78)79)30-38-24-26-40(69)27-25-38/h9-21,23-27,34-35,42-46,48,65-66,69H,7-8,22,28-33H2,1-6H3,(H,60,74)(H,61,70)(H,62,75)(H,63,73)(H,64,76)(H,71,72)(H,78,79)(H,80,81)/t35-,42+,43+,44+,45+,46-,48+/m1/s1
  InChIKey: CHVZZDMXXHMJNM-BPYPMLAUSA-N
• Cross-matching ID:
  PubChem CID: 44408526
  TTD ID: D0QP2S

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.