General Information of the Compound
Compound ID
CP0084605
Compound Name
Bromfenac
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Synonyms
2-Amino-3-(4-bromobenzoyl)benzeneacetic acid
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
AHR-10282
BROMFENAC SODIUM
Bromfenac
Bromfenac (INN)
Bromfenac [INN]
Bromfenaco
Bromfenaco [Spanish]
Bromfenacum
Bromfenacum [Latin]
Duract
Duract (TN)
Sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate
Xibrom
Xibrom (TN)
[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid
[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid
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Structure
Formula
C15H12BrNO3
Molecular Weight
334.169
Canonical SMILES
Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1
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InChI
InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
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InChIKey
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
CAS
91714-94-2
Physicochemical Property
logP
2.8894
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
80.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 60726
SID: 14802056
ChEMBL ID
CHEMBL1077
DrugBank ID
DB00963
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: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 4.803 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Bromfenac )
Drug Name Bromfenac
Indication
Postoperative inflammation
Approved
Inflammation
Withdrawn from market
Target(s)
Prostaglandin G/H synthase 1 (COX-1)
 Target Info 
Inhibitor