Details of the Drug

General Information of Drug (ID: DMRIGXA)

Drug Name

5-Ethyl-3,4-diphenyl-isoxazole

Synonyms

CHEMBL361504; 5-Ethyl-3,4-diphenyl-isoxazole; 3,4-diphenyl-5-ethylisoxazole; SCHEMBL2279510; MXTWADCRLRQMDW-UHFFFAOYSA-N; ZINC13583259

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)

249.31

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H15NO
IUPAC Name: 5-ethyl-3,4-diphenyl-1,2-oxazole
Canonical SMILES: CCC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C17H15NO/c1-2-15-16(13-9-5-3-6-10-13)17(18-19-15)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKey: MXTWADCRLRQMDW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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References

1	Novel synthesis of 3,4-diarylisoxazole analogues of valdecoxib: reversal cyclooxygenase-2 selectivity by sulfonamide group removal. J Med Chem. 2004 Sep 23;47(20):4881-90.