Details of the Drug

General Information of Drug (ID: DM0G2N5)

Drug Name

5-Methyl-3,4-diphenyl-isoxazole

Synonyms

5-Methyl-3,4-diphenylisoxazole; 37928-17-9; 5-Methyl-3,4-diphenyl-isoxazole; 5-methyl-3,4-diphenyl-1,2-oxazole; CHEMBL365033; Isoxazole, 5-methyl-3,4-diphenyl-; AK110518; SCHEMBL2277199; 3,4-Diphenyl-5-methylisoxazole; DTXSID40433813; 3,4-diphenyl-5-methyl isoxazole; 5-methyl-3,4-diphenyl isoxazole; 3,4-diphenyl-5-methyl-isoxazole; ZXIRUKJWLADSJS-UHFFFAOYSA-N; MolPort-027-835-429; KS-00000PQ9; Isoxazole, 5-Methyl-3,4-diphenyl- (Parecoxib sodiuM inteMediate); ZINC12352313; BDBM50153036; AKOS016008848; VO10067; DS-4629; LS40778

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)

235.28

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H13NO
IUPAC Name: 5-methyl-3,4-diphenyl-1,2-oxazole
Canonical SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C16H13NO/c1-12-15(13-8-4-2-5-9-13)16(17-18-12)14-10-6-3-7-11-14/h2-11H,1H3
InChIKey: ZXIRUKJWLADSJS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9991673
CAS Number: 37928-17-9
TTD ID: D04YPP

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.