Details of the Drug

General Information of Drug (ID: DM3RCA9)

Drug Name

2-(o-toluidino)-5-ethylthiazol-4(5H)-one

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)

234.32

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H14N2OS
IUPAC Name: 5-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
Canonical SMILES: CCC1C(=O)NC(=NC2=CC=CC=C2C)S1
InChI: InChI=1S/C12H14N2OS/c1-3-10-11(15)14-12(16-10)13-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,13,14,15)
InChIKey: CWOSTWNWVJUZID-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_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
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08

Molecular Expression Atlas (MEA)

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References

1	2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure an... J Med Chem. 2008 May 22;51(10):2933-43.