Details of the Drug

General Information of Drug (ID: DM4CI57)

• Drug Name: SCH-68631
• Synonyms: Sch-68631; CHEMBL179197; 3-Butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione; Sch68631; AC1LA66R; SCHEMBL16010694; CTK6D3164; BDBM50158807; SF-2418; PKF118-744; 100843-91-2; 3-Butyryl-1,8-dihydroxy-2-methyl-phenanthrene-9,10-dione; 3-butyryl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 324.3
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H16O5
  IUPAC Name: 3-butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
  Canonical SMILES: CCCC(=O)C1=C(C(=C2C(=C1)C3=C(C(=CC=C3)O)C(=O)C2=O)O)C
  InChI: InChI=1S/C19H16O5/c1-3-5-13(20)11-8-12-10-6-4-7-14(21)15(10)18(23)19(24)16(12)17(22)9(11)2/h4,6-8,21-22H,3,5H2,1-2H3
  InChIKey: YJQYHFMKGAVKDP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 482190
  TTD ID: D0L7DB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus NS3 helicase (HCV NS3)	TTWXB3E	POLG_HCV1	Inhibitor	[1]

References

• [1] Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.