Details of the Drug

General Information of Drug (ID: DMPWSRA)

Drug Name

Tilmacoxib

Synonyms

Tilmacoxib; JTE-522; 180200-68-4; RWJ-57504; JTP-19605; UNII-G6VI5P84SX; 4-(4-Cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulfonamide; Benzenesulfonamide, 4-(4-cyclohexyl-2-methyl-5-oxazolyl)-2-fluoro-; G6VI5P84SX; CHEMBL34913; JTE522; 5-ethoxymethyl-7-fluoro-3-oxo-1,2,3,5-tetrahydrobenzo(4,5)imidazo(1,2a)pyridine-4-N-(2-fluorophenyl)carboxamide; CHEBI:73041; 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide; 4-(4-cyclohexyl-2-methyl-5-oxazolyl)-2-fluorobenzenesulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Colon polyp	DB35	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

338.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H19FN2O3S
IUPAC Name: 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide
Canonical SMILES: CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3
InChI: InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
InChIKey: MIMJSJSRRDZIPW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 159271
ChEBI ID: CHEBI:73041
CAS Number: 180200-68-4
TTD ID: D0Z5LZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Prostaglandin G/H synthase 2 (PTGS2)	OT75U9M4	PGH2_HUMAN	Gene/Protein Processing	[3]

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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

Colon polyp

ICD Disease Classification

DB35

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009145)
2	4-(4-cycloalkyl/aryl-oxazol-5-yl)benzenesulfonamides as selective cyclooxygenase-2 inhibitors: enhancement of the selectivity by introduction of a ... J Med Chem. 2002 Mar 28;45(7):1511-7.
3	Cyclooxygenase-2 gene induction causes CDDP resistance in colon cancer cell line, HCT-15. Anticancer Res. 2004 Sep-Oct;24(5A):2723-8.