Details of the Drug

General Information of Drug (ID: DMLK0TX)

Drug Name
9-fluoro-5H-6-thia-4,5-diaza-chrysene 6,6-dioxide
Synonyms CHEMBL270799; 9-fluoro-5H-6-thia-4,5-diaza-chrysene 6,6-dioxide; SCHEMBL11972977; KNMYXLXOQAHLHK-UHFFFAOYSA-N; BDBM50372499; NCGC00163040-01
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) 300.31
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H9FN2O2S
IUPAC Name
9-fluoro-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
Canonical SMILES
C1=CC2=C(C3=C(C=C2)C4=C(C=CC(=C4)F)S(=O)(=O)N3)N=C1
InChI
InChI=1S/C15H9FN2O2S/c16-10-4-6-13-12(8-10)11-5-3-9-2-1-7-17-14(9)15(11)18-21(13,19)20/h1-8,18H
InChIKey
KNMYXLXOQAHLHK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16759921
ChEBI ID
CHEMBL270799
TTD ID
D08ZBD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear factor NF-kappa-B (NFKB) TTSXVID NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN Inhibitor [1]
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References

1 Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput s... Bioorg Med Chem Lett. 2008 Jan 1;18(1):329-35.