UCSF

ZINC02570817

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 20 Yes

Popular Name: Bromfenac sodium Bromfenac sodium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 120638-55-3 , 91714-93-1 , 91714-94-2 , [120638-55-3] , [91714-93-1] , [91714-94-2]

Other Names:

ac

2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid

2-(2-Amino-3-(4-bromobenzoyl)phenyl)aceticacid

2-amino-3-(4-bromobenzoyl)benzeneacetate

2-Amino-3-(4-bromobenzoyl)benzeneacetic acid

2-Amino-3-(4-bromobenzoyl)benzeneacetic acid; AHR-10282; Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-; Bromfenac [INN]; Bromfenaco [Spanish]; Bromfenacum [Latin]; C15H12BrNO3; Duract; LS-178156; Xibrom; bromfenac; bromfenac sodium; sodium 2-amino-3-(4-

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

2C15H11BrNO3.2Na.H2O; AHR 10282B; Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, hydrate (2:3); Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, sesquihydrate; Bromfenac; Bromfenac sodium; Bromfenac sodium [USAN]; Durac

91714-94-2

91714-94-2; Bromfenac (INN); D07541

AC1L1TSW

AC1Q5DQ7

AHR-10282

AHR-10282B

Ambap120638-55-3

Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-

Bromday

BROMFENAC

Bromfenac (INN)

Bromfenac (INN); Bromfenac Sodium (FDA

Bromfenac (INN); Bromfenac Sodium (USAN

Bromfenac monosodium salt sesquihydrate

Bromfenac Sodium

Bromfenac sodium hydrate

bromfenac sodium salt

Bromfenac Sodium Sesquihydrate

Bromfenac [INN]

bromfenac(1-)

Bromfenaco

Bromfenaco [Spanish]

BromfenacSodium

Bromfenacum

Bromfenacum [Latin]

BromSite

Bronuck

C15H12BrNO3

CHEBI:240107

CHEMBL1077

CID60726

D07541

DAP000732

DB00963

Duract

FDA)

ISV-101

ISV-303

LS-178156

LS-190092

MFCD00864341

MFCD03701673

MFCD09953182

MFCD26940148

MolPort-000-883-091

N/A

NA

Prolensa

QB-6209

Remura

Sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate hydrate(2:2:3)

Sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate trihydrate

sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate

Sodium(2-amino-3- acetate

Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate; bromfenac sodium

Sodium?2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate?hydrate(2:2:3)

UNII-864P0921DW

USAN)

Xibrom

Xibrom QD

XiDay

Yellox

[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

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 7.92 -45.92 2 4 -1 83 333.161 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.26e-02 g/l DrugBank-approved
Purity 95% Fluorochem
Target COX Selleck Chemicals
Indications NSAID KeyOrganics Bioactives
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 80 0.50 Binding ≤ 1μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 80 0.50 Binding ≤ 1μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 80 0.50 Binding ≤ 10μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 80 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.