Details of the Drug

General Information of Drug (ID: DM2NZ6K)

Drug Name
KGP94
Synonyms CHEMBL1269632; BDBM50330030
Indication
Disease Entry ICD 11 Status REF
Coagulation defect 3B10.0 Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.24
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H12BrN3OS
IUPAC Name
[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
Canonical SMILES
C1=CC(=CC(=C1)O)/C(=N/NC(=S)N)/C2=CC(=CC=C2)Br
InChI
InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13+
InChIKey
ZDBKSZKTCPOBFR-GHRIWEEISA-N
Cross-matching ID
PubChem CID
25234575
TTD ID
D0X6QL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6533).
2 Functionalized benzophenone, thiophene, pyridine, and fluorene thiosemicarbazone derivatives as inhibitors of cathepsin L. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6610-5.