Details of the Drug

General Information of Drug (ID: DMICVXN)

• Drug Name: PL017
• Synonyms: 3-N-Me-Phe-morphiceptin; PL-017; PL 017

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 535.6
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C29H37N5O5
  IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
  Canonical SMILES: CN([C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@@H]2C(=O)N)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C29H37N5O5/c1-32(25(18-19-7-3-2-4-8-19)29(39)33-15-5-9-23(33)26(31)36)28(38)24-10-6-16-34(24)27(37)22(30)17-20-11-13-21(35)14-12-20/h2-4,7-8,11-14,22-25,35H,5-6,9-10,15-18,30H2,1H3,(H2,31,36)/t22-,23+,24-,25-/m0/s1
  InChIKey: JAKBYSTWCHUQOK-NDBXHCKUSA-N
• Cross-matching ID:
  PubChem CID: 115335
  CAS Number: 83397-56-2
  TTD ID: D0S6BX

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	Agonist	[2]

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] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1671).
• [2] Potent morphiceptin analogs: structure activity relationships and morphine-like activities. J Pharmacol Exp Ther. 1983 Nov;227(2):403-8.