Details of the Drug

General Information of Drug (ID: DMTKSVA)

Drug Name

CIMICOXIB

Synonyms

Cimicoxib; 265114-23-6; UNII-W7FHJ107MC; UR-8880; W7FHJ107MC; CHEMBL435381; CHEBI:76127; 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide; 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzenesulfonamide; 4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl)benzenesulfonamide; Cimicoxib [INN]; 4-(4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl)benzenesulfonamide; AC1Q6UZ8; AC1L4U5V; SCHEMBL3123310; CTK4F8038; DTXSID30181093; KYXDNECMRLFQMZ-UHFFFAOYSA-N; BCP24933; ZINC1494105

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 2	[1]
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Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

381.8

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H13ClFN3O3S
IUPAC Name: 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
InChI: InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 213053
ChEBI ID: CHEBI:76127
CAS Number: 265114-23-6
UNII: W7FHJ107MC
DrugBank ID: DB05095
TTD ID: D0U8OD

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

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

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References

1	ClinicalTrials.gov (NCT00510822) Cimicoxib for the Treatment of Major Depression (SECIM). U.S. National Institutes of Health.
2	Pharmacokinetic profiles of the novel COX-2 selective inhibitor cimicoxib in dogs.Vet J.2014 Apr;200(1):77-81.