Details of the Drug

General Information of Drug (ID: DMV751G)

• Drug Name: H-Cdp-ala-Gly-Phe-leu-OH
• Synonyms: CHEMBL247758; H-Cdp-ala-Gly-Phe-leu-OH

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 624.7
  Logarithm of the Partition Coefficient (xlogp); -0.8
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C32H44N6O7
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N)C)C(=O)N
  InChI: InChI=1S/C32H44N6O7/c1-17(2)11-26(32(44)45)38-31(43)25(14-21-9-7-6-8-10-21)37-27(39)16-35-29(41)20(5)36-30(42)24(33)15-23-18(3)12-22(28(34)40)13-19(23)4/h6-10,12-13,17,20,24-26H,11,14-16,33H2,1-5H3,(H2,34,40)(H,35,41)(H,36,42)(H,37,39)(H,38,43)(H,44,45)/t20-,24-,25-,26-/m0/s1
  InChIKey: MNNRFUWQCDJULI-CGIBELHQSA-N
• Cross-matching ID:
  PubChem CID: 44439876
  TTD ID: D0S5FN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_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] Further studies of tyrosine surrogates in opioid receptor peptide ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2656-60.