Details of the Drug

General Information of Drug (ID: DMJKQFT)

• Drug Name: Dec-RVKR-CMK
• Synonyms: AKOS024457645; DECANOYL-ARG-VAL-LYS-ARG-CHLOROMETHYLKETONE; Decanoyl-Arg-Val-Lys-Arg-chloromethylketone trifluoroacetate salt; ZINC98052548; decanoyl-Arg-Val-Lys-Arg-chloromethyl ketone

Indication

Disease Entry	ICD 11	Status	REF
Middle East Respiratory Syndrome (MERS)	1D64	Preclinical	[1]

• Therapeutic Class: Antiviral Agents
• Drug Type: Protein/peptide drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 744.4
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 30
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C34H66ClN11O5
  IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
  Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
  InChI: InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)/t24-,25-,26-,29-/m0/s1
  InChIKey: NHBJTTGFHCHQHS-VZTVMPNDSA-N
• Cross-matching ID:
  PubChem CID: 9962075
  TTD ID: D0FC2D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HUMAN dibasic-processing enzyme (Furin)	TTUD6MS	FURIN_HUMAN	Blocker	[1]

References

• [1] Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.