Details of the Drug

General Information of Drug (ID: DMHZBEO)

• Drug Name: Difelikefalin
• Synonyms: UNII-NA1U919MRO; NA1U919MRO; MR13A9; 1024828-77-0; FE202845; Difelikefalin [INN]; Difelikefalin [USAN:INN]; SEQ ID NO: 2; GTPL9044; CHEMBL3989915; SCHEMBL10316464; BDBM235785; DB11938; FE-202845; US9359399, 2; D-Phe-D-Phe-D-Leu-D-Lys-[gamma-(4-N-piperidinyl)amino carboxylic acid]; 4-Piperidinecarboylic acid, 4-amino-1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-; 4-Piperidinecarboxylic acid, N1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-amino-; 4-Piperidinecarboxylic acid, N1-(D

Indication

Disease Entry	ICD 11	Status	REF
Pruritus	EC90	Approved	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 679.8
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• ADMET Property:
  Bioavailability: The bioavailability of drug is 100% [2]
  Elimination: Approximately 11% of the dose was excreted in the urine, 59% in the feces, and 20% in the dialysate [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 23 - 31 hours [2]
  Metabolism: The drug is not metabolised [2]
  Vd: The volume of distribution (Vd) of drug is 0.238 L/kg [2]
• Chemical Identifiers:
  Formula: C36H53N7O6
  IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
  Canonical SMILES: CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC1)(C(=O)O)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=CC=C3)N
  InChI: InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1
  InChIKey: FWMNVWWHGCHHJJ-SKKKGAJSSA-N
• Cross-matching ID:
  PubChem CID: 24794466
  CAS Number: 1024828-77-0
  DrugBank ID: DB11938
  TTD ID: D0K3OK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Agonist	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Pruritus
• ICD Disease Classification: EC90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

References

• [1] FDA Approved Drug Products from FDA Official Website. 2021. Application Number: 214916.
• [2] FDA Approved Drug Products: Korsuva (difelikefalin) for intravenous injection
• [3] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)