Details of the Drug

General Information of Drug (ID: DMIFCMW)

• Drug Name: K-777
• Synonyms: K-777; UNII-320A4L58IZ; APC-3316; CRA-3316; K777; CHEMBL91704; 320A4L58IZ; K-11777; 4-methyl-N-((S)-1-oxo-3-phenyl-1-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)propan-2-yl)piperazine-1-carboxamide hydrochloride; APC 3316; K 777; K 11777; 233277-99-1; BDBM50229129; 1-Piperazinecarboxamide, 4-methyl-N-((1S)-2-oxo-2-(((1S)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propen-1-yl)amino)-1-(phenylmethyl)ethyl)-; 1-Piperazinecarboxamide, 4-methyl-N-((1S)-2-oxo-2-(((1S)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl)amino)

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 574.7
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C32H38N4O4S
  IUPAC Name: N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
  Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4
  InChI: InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1
  InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
• Cross-matching ID:
  PubChem CID: 9851116
  CAS Number: 233277-99-1
  UNII: 320A4L58IZ
  DrugBank ID: DB17760
  TTD ID: D08TMM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cysteine protease (CYP)	TT2SUAQ	NOUNIPROTAC	Inhibitor	[1]
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[1]

References

• [1] Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6218-21.