| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 18 | Yes |
Popular Name: Flurbiprofen Flurbiprofen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 5104-49-4 , 5104-49-4; 51543-38-5 , 51543-38-5 , 51543-39-6 , 56767-76-1 , [5104-49-4] , [56767-76-1]
(+-)-2-(2-Fluoro-4-biphenylyl)propionic acid
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid
(+/-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid
(+/-)-2-Fluoro-alpha-methyl[1,1&prime
(1)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid
(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-
(1,1'-Biphenyl)-4-acetic acid, 2-fluoro-alpha-methyl-, (+-)-
(S)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid
(±)-2-Fluoro-alpha-methyl-4-biphenylacetic acid
2-(2-Fluoro-4-biphenylyl)propanoic acid
2-(2-Fluoro-biphenyl-4-yl)-propionic acid
2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid
2-(2-fluorobiphenyl-4-yl)propanoic acid
2-(2-Fluorobiphenyl-4-yl)propionic Acid
2-(2-fluoro[1,1'-biphenyl]-4-yl)propanoic acid
2-(3-fluoro-4-phenylphenyl)propanoic acid
2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid
2-Fluoro-alpha-methyl-4-biphenylacetic acid
2-Fluoro-alpha-methyl-4-biphenylacetic acid, 99%
2-Fluoro-[1,1'-biphenyl]-4-(alpha-methyl)acetic acid
3-Fluoro-4-phenylhydratropic acid
4-Biphenylacetic acid, 2-fluoro-alpha-methyl-
5104-49-4; CPD000042823; Flurbiprofen; SAM002564209
51543-39-6; D10254; Esflurbiprofen (JAN)
56767-76-1; D02290; Flurbiprofen sodium (USP); Ocufen (TN)
CPD000042823; Flurbiprofen; 5104-49-4
CPD000042823; Flurbiprofen; SAM002564209
FLP;Flurbiprofene [INN-French];Flurbiprofeno [INN-Spanish];Flurbiprofenum [INN-Latin]
Flurbiprofen [USAN:INN:BAN:JAN]
Flurbiprofen, Antibiotic for Culture Media Use Only
Flurbiprofen,2-(2-Fluorobiphenyl-4-yl)propanoic acid
InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
Sodium 2-(2-fluoro-3-methyl-[1,1'-biphenyl]-4-yl)acetate
Urbifen, Ansaid, Flurwood, Froben
USP); Flurbiprofen Sodium (FDA
[+/-]-2-Fluoro-alpha-methyl-4-biphenylacetic acid
[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-
[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-.alpha.-methyl-, (R)-
| 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) | 4.05 | 10 | -44.65 | 0 | 2 | -1 | 40 | 243.257 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | . | ZereneX Building Blocks |
| mp | 110 - 111 | MolMall (formerly Molecular Diversity Preservation International) |
| Melting_Point | 112-114? | Alfa-Aesar |
| Melting_Point | 112-114° | Alfa-Aesar |
| MP | 113 | TCI |
| ALOGPS_SOLUBILITY | 2.49e-02 g/l | DrugBank-approved |
| biological_use | Analgesic | IBScreen Bioactives |
| Indications | analgesic, NSAID | KeyOrganics Bioactives |
| Therapy | antiinflammatory, analgesic | SMDC Iconix |
| biological_use | Antipyretic | IBScreen Bioactives |
| mechanism | Carbonic Anhydrase Inhibitor | IBScreen Bioactives IBScreen Bioactives |
| Target | COX | Selleck Chemicals |
| mechanism | Cyclooxygenase Inhibitor | IBScreen Bioactives |
| Patent Database Links | EP0908186; EP1106175; EP1231209; EP1493439; EP1520590; EP1588702; EP1600154; EP1611877; EP1611879; EP1611884; EP1671624; EP1698329; EP1710257; EP1743630; EP1743654; EP1752164; EP1767218; EP1767223; EP1806151; EP1806152; EP1815846; EP1829527; EP1829528; EP | ChEBI |
| H phrase | H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| biological_use | Mydriatic used in ocular surgery. | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : F-7481; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| biological_use | Non-steroidal anti-inflammatory drugs (NSAIDs) used to treat the inflammation and pain of arthritis. | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| mechanism | Prostaglandin antagonist | IBScreen Bioactives |
| R phrase | R25: Toxic if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Indications | rheumatoid arthritis, osteoarthritis | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: F-7481; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FABPL-3-E | Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic | Eukaryotes | 1180 | 0.46 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 30 | 0.59 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 170 | 0.53 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 500 | 0.49 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 910 | 0.47 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2000 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 11 | 0.62 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 30 | 0.59 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 10 | 0.62 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 500 | 0.49 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 910 | 0.47 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 30 | 0.59 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 10 | 0.62 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 11 | 0.62 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 500 | 0.49 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 910 | 0.47 | Binding ≤ 10μM |
| FABPL_RAT | P02692 | Fatty Acid-binding Protein, Liver, Rat | 1180 | 0.46 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 2000 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| PPARA activates gene expression | |
| Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
