Details of the Drug

General Information of Drug (ID: DMLJDU5)

Drug Name
4-nitro-N-(quinolin-8-yl)benzenesulfonamide
Synonyms
CHEMBL540966; 33757-62-9; AC1NAKSM; SCHEMBL13485922; CTK1B1556; DTXSID90403445; MolPort-007-041-512; ZINC5681580; BDBM50372514; AKOS024374275; MCULE-8526334160; NCGC00161718-01; 4-nitro-N-quinolin-8-ylbenzenesulfonamide; N-(8-Quinolyl)-4-nitrobenzenesulfonamide; 4-nitro-N-(8-quinolyl)benzenesulfonamide; [(4-nitrophenyl)sulfonyl]-8-quinolylamine; ST51013795; Benzenesulfonamide, 4-nitro-N-8-quinolinyl-; 4-nitro-N-(quinolin-8-yl)benzene-1-sulfonamide; CU-00000000141-1
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) 329.3
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H11N3O4S
IUPAC Name
4-nitro-N-quinolin-8-ylbenzenesulfonamide
Canonical SMILES
C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])N=CC=C2
InChI
InChI=1S/C15H11N3O4S/c19-18(20)12-6-8-13(9-7-12)23(21,22)17-14-5-1-3-11-4-2-10-16-15(11)14/h1-10,17H
InChIKey
HXWOKTOKXJLLRZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4453505
ChEBI ID
CHEMBL540966
CAS Number
33757-62-9
TTD ID
D05OPF
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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.