Details of the Drug

General Information of Drug (ID: DMYTJX4)

Drug Name

2-(o-toluidino)-5-isopropylthiazol-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)

248.35

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H16N2OS
IUPAC Name: 2-(2-methylanilino)-5-propan-2-yl-1,3-thiazol-4-ol
Canonical SMILES: CC1=CC=CC=C1NC2=NC(=C(S2)C(C)C)O
InChI: InChI=1S/C13H16N2OS/c1-8(2)11-12(16)15-13(17-11)14-10-7-5-4-6-9(10)3/h4-8,16H,1-3H3,(H,14,15)
InChIKey: CSOPFNOFIZHDML-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	The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6056-61.