Details of the Drug

General Information of Drug (ID: DM9SLUK)

Drug Name

PMID22595175C4g

Synonyms

GTPL8626; BDBM50384111

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

263.25

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H13NO5
IUPAC Name: 3-(4-methoxybenzoyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione
Canonical SMILES: CC1(C(=O)N(C(=O)O1)C(=O)C2=CC=C(C=C2)OC)C
InChI: InChI=1S/C13H13NO5/c1-13(2)11(16)14(12(17)19-13)10(15)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3
InChIKey: ZYRNCIWULACSEK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin G (CTSG)	TTQAJF1	CATG_HUMAN	Inhibitor	[1]
Leukocyte proteinase-3 (PRTN3)	TT5MLC4	PRTN3_HUMAN	Inhibitor	[1]
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cathepsin G (CTSG)	DTT	CTSG	1.80E-01	-0.43	-1.03
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

Molecular Expression Atlas (MEA)

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References

1	N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of serine proteases. Bioorg Med Chem Lett. 2012 Jun 15;22(12):3993-7.