Details of the Drug

General Information of Drug (ID: DMMZ4E9)

Drug Name
Merbarone
Synonyms NSC-336628
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 263.27
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H9N3O3S
IUPAC Name
4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
Canonical SMILES
C1=CC=C(C=C1)NC(=O)C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
InChIKey
JARCFMKMOFFIGZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4990817
ChEBI ID
CHEMBL1765797
CAS Number
97534-21-9
TTD ID
D00VZF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN ; TOP2B_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000894)
2 The DNA topoisomerase II catalytic inhibitor merbarone is genotoxic and induces endoreduplication. Mutat Res. 2012 Oct-Nov;738-739:45-51.