General Information of the Compound
Compound ID
CP0160133
Compound Name
4-[4-Chloro-5-(3-fluoro-4-methoxy-phenyl)-imidazol-1-yl]-benzenesulfonamide
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Synonyms
265114-23-6
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
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
AC1L4U5V
AC1Q6UZ8
BCP24933
CHEBI:76127
CHEMBL435381
CIMICOXIB
CTK4F8038
Cimicoxib
Cimicoxib [INN]
DTXSID30181093
KYXDNECMRLFQMZ-UHFFFAOYSA-N
SCHEMBL3123310
UNII-W7FHJ107MC
UR-8880
W7FHJ107MC
ZINC1494105
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Structure
Formula
C16H13ClFN3O3S
Molecular Weight
381.816
Canonical SMILES
COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O
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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)
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InChIKey
KYXDNECMRLFQMZ-UHFFFAOYSA-N
CAS
265114-23-6
Physicochemical Property
logP
2.9878
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
87.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 213053
SID: 12015453
ChEMBL ID
CHEMBL435381
DrugBank ID
DB05095
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00940, Prostaglandin G/H synthase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000763 143.98.2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 100 nM
Clinical Information about the Compound
Drug 1 ( CIMICOXIB )
Drug Name CIMICOXIB
Indication
Pain
Phase 2
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
 Target Info 
Modulator