Details of the Drug

General Information of Drug (ID: DMUVAFO)

Drug Name

SKLB-010

Synonyms

Thiazolidinediones (inflammation), Sichuan University

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

235.26

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H9NO3S
IUPAC Name: (5Z)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Canonical SMILES: COC1=CC=C(C=C1)/C=C\\2/C(=O)NC(=O)S2
InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9/h2-6H,1H3,(H,12,13,14)/b9-6-
InChIKey: VRUKGUBMRBLJJW-TWGQIWQCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Inflammation

ICD Disease Classification

1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nitric-oxide synthase inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1250).