Details of the Drug

General Information of Drug (ID: DM4Z56O)

Drug Name

2-nitro-N-(quinolin-8-yl)benzenesulfonamide

Synonyms

MLS001123640; SMR000658615; 2-nitro-N-quinolin-8-ylbenzenesulfonamide; 2-Nitro-N-quinolin-8-yl-benzenesulfonamide; AC1LEORR; CBKinase1_000077; CBKinase1_012477; Cambridge id 5175135; Oprea1_237550; CBDivE_007245; cid_739449; CHEMBL270605; SCHEMBL11973295; BDBM60287; MolPort-002-134-446; YCXUFEOBLVZNAP-UHFFFAOYSA-N; ZINC175212; AKOS033118464; MCULE-3457699063; NCGC00161682-02; NCGC00161682-01; NCGC00161682-03; 2-nitro-N-(8-quinolyl)benzenesulfonamide; N-(8-Quinolyl)-2-nitrobenzenesulfonamide

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)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H11N3O4S
IUPAC Name: 2-nitro-N-quinolin-8-ylbenzenesulfonamide
Canonical SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC3=C2N=CC=C3
InChI: InChI=1S/C15H11N3O4S/c19-18(20)13-8-1-2-9-14(13)23(21,22)17-12-7-3-5-11-6-4-10-16-15(11)12/h1-10,17H
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 739449
TTD ID: D0V6QZ

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.