Details of the Drug

General Information of Drug (ID: DMKD0ZP)

Drug Name

9-methyl-5H-6-thia-4,5-diaza-chrysene 6,6-dioxide

Synonyms

CHEMBL271669; 9-methyl-5H-6-thia-4,5-diaza-chrysene 6,6-dioxide; SCHEMBL11973219; CHEBI:94994; KYPLTYNYSYVGGA-UHFFFAOYSA-N; BDBM50372501; NCGC00163045-01; CU-00000000359-1

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)

296.3

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H12N2O2S
IUPAC Name: 9-methyl-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
Canonical SMILES: CC1=CC2=C(C=C1)S(=O)(=O)NC3=C2C=CC4=C3N=CC=C4
InChI: InChI=1S/C16H12N2O2S/c1-10-4-7-14-13(9-10)12-6-5-11-3-2-8-17-15(11)16(12)18-21(14,19)20/h2-9,18H,1H3
InChIKey: KYPLTYNYSYVGGA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16759925
ChEBI ID: CHEBI:94994
TTD ID: D08KJM

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.