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]
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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
CAS Number: 33757-62-9
TTD ID: D05OPF

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.