Details of the Drug

General Information of Drug (ID: DM78NOM)

• Drug Name: furin inhibitor peptide
• Synonyms: CHEMBL502642; furin inhibitor peptide; GTPL8668

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1424.7
  Logarithm of the Partition Coefficient (xlogp); -11.3
  Rotatable Bond Count (rotbonds); 50
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 21
• Chemical Identifiers:
  Formula: C58H113N29O13
  IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
  Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
  InChI: InChI=1S/C58H113N29O13/c1-30(78-45(92)35(16-8-24-73-54(63)64)85-52(99)40-21-13-29-87(40)53(100)41(61)31(2)88)44(91)79-36(17-9-25-74-55(65)66)48(95)82-38(19-11-27-76-57(69)70)50(97)83-37(18-10-26-75-56(67)68)49(96)81-33(14-4-6-22-59)46(93)80-34(15-5-7-23-60)47(94)84-39(20-12-28-77-58(71)72)51(98)86-42(32(3)89)43(62)90/h30-42,88-89H,4-29,59-61H2,1-3H3,(H2,62,90)(H,78,92)(H,79,91)(H,80,93)(H,81,96)(H,82,95)(H,83,97)(H,84,94)(H,85,99)(H,86,98)(H4,63,64,73)(H4,65,66,74)(H4,67,68,75)(H4,69,70,76)(H4,71,72,77)/t30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
  InChIKey: XIHRZTWKTVFWSV-HQSWAJDZSA-N
• Cross-matching ID:
  PubChem CID: 44584947
  TTD ID: D05JJL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dibasic-processing enzyme (Furin)	TTH9WF6	FURIN_HUMAN	Inhibitor	[1]
Proprotein convertase subtilisin/kexin type 4 (PCSK4)	TTK3VYC	PCSK4_HUMAN	Inhibitor	[1]
Proprotein convertase subtilisin/kexin type 5 (PCSK5)	TTPFWHU	PCSK5_HUMAN	Inhibitor	[1]
Proprotein convertase subtilisin/kexin type 6 (PCSK6)	TT75LN9	PCSK6_HUMAN	Inhibitor	[1]
Proprotein convertase subtilisin/kexin type 7 (PCSK7)	TTD30LY	PCSK7_HUMAN	Inhibitor	[1]

References

• [1] Targeting host cell furin proprotein convertases as a therapeutic strategy against bacterial toxins and viral pathogens. J Biol Chem. 2007 Jul 20;282(29):20847-53.