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]
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
CHEMBL435381
CAS Number
265114-23-6
UNII
W7FHJ107MC
DrugBank ID
DB05095
TTD ID
D0U8OD
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.