Details of the Drug

General Information of Drug (ID: DM5LYKW)

• Drug Name: YGGWL-NH2
• Synonyms: CHEMBL504973; YGGWL-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); 593.7
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H39N7O6
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide
  Canonical SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N
  InChI: InChI=1S/C30H39N7O6/c1-17(2)11-24(28(32)41)37-30(43)25(13-19-14-33-23-6-4-3-5-21(19)23)36-27(40)16-34-26(39)15-35-29(42)22(31)12-18-7-9-20(38)10-8-18/h3-10,14,17,22,24-25,33,38H,11-13,15-16,31H2,1-2H3,(H2,32,41)(H,34,39)(H,35,42)(H,36,40)(H,37,43)/t22-,24-,25-/m0/s1
  InChIKey: GNLQCAGQAYEHAM-HVCNVCAESA-N
• Cross-matching ID:
  PubChem CID: 44577308
  TTD ID: D06ESC

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.