Details of the Drug

General Information of Drug (ID: DMC0TU5)

• Drug Name: Ac-YGGFL-NH2
• Synonyms: CHEMBL500212; Ac-YGGFL-NH2

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); 596.7
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H40N6O7
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
  Canonical SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C
  InChI: InChI=1S/C30H40N6O7/c1-18(2)13-23(28(31)41)36-30(43)25(14-20-7-5-4-6-8-20)35-27(40)17-32-26(39)16-33-29(42)24(34-19(3)37)15-21-9-11-22(38)12-10-21/h4-12,18,23-25,38H,13-17H2,1-3H3,(H2,31,41)(H,32,39)(H,33,42)(H,34,37)(H,35,40)(H,36,43)/t23-,24-,25-/m0/s1
  InChIKey: GFXHMPKMESGSMX-SDHOMARFSA-N
• Cross-matching ID:
  PubChem CID: 15747210
  TTD ID: D0P2DF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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

References

• [1] Internalisation of the mu-opioid receptor by endomorphin-1 and leu-enkephalin is dependant on aromatic amino acid residues. Bioorg Med Chem. 2008 Apr 15;16(8):4341-6.