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

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.