Details of the Drug

General Information of Drug (ID: DMMJ635)

Drug Name
Bis(3-Fluorophenyl)-ketone]thiosemicarbazone
Synonyms CHEMBL602732; Bis(3-Fluorophenyl)-ketone]thiosemicarbazone
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 291.32
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H11F2N3S
IUPAC Name
[bis(3-fluorophenyl)methylideneamino]thiourea
Canonical SMILES
C1=CC(=CC(=C1)F)C(=NNC(=S)N)C2=CC(=CC=C2)F
InChI
InChI=1S/C14H11F2N3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
InChIKey
OBIMSARJMGBMKZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46232386
TTD ID
D0M3AP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and biological evaluation of potent thiosemicarbazone based cathepsin L inhibitors. Bioorg Med Chem Lett. 2010 Feb 15;20(4):1415-9.