Details of the Drug

General Information of Drug (ID: DMFJW2E)

Drug Name

4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridine

Synonyms

CHEMBL198334; 4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridine; BDBM50173628

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)

280.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H16N2S
IUPAC Name: 2-ethyl-4-(3-methylphenyl)-5-pyridin-4-yl-1,3-thiazole
Canonical SMILES: CCC1=NC(=C(S1)C2=CC=NC=C2)C3=CC=CC(=C3)C
InChI: InChI=1S/C17H16N2S/c1-3-15-19-16(14-6-4-5-12(2)11-14)17(20-15)13-7-9-18-10-8-13/h4-11H,3H2,1-2H3
InChIKey: QUKIIQWKXMTFAE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_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
Stress-activated protein kinase 2a (p38 alpha)	DTT	MAPK14	7.98E-04	1.33	2.48

Molecular Expression Atlas (MEA)

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References

1	Novel inhibitor of p38 MAP kinase as an anti-TNF-alpha drug: discovery of N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridyl]benzamide (T... J Med Chem. 2005 Sep 22;48(19):5966-79.