| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 20 | Yes |
Popular Name: Flufenamic acid Flufenamic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 16449-54-0 , 530-78-8 , 530-78-9 , 570-78-9 , [530-78-8] , [530-78-9]
16449-54-0; D03254; Flufenamate aluminum (JAN); Flufenamic acid aluminum; Opyrin (TN)
2-((3-(Trifluoromethyl)phenyl)amino)benzoic acid
2-(3-(trifluoromethyl)phenylamino)benzoate
2-[3-(trifluoromethyl)anilino]benzoic acid
2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid
3'-TRIFLUOROMETHYLDIPHENYLAMINE-2-CARBOXYLIC ACID
530-78-9; Arlef (TN); D01581; Flufenamic acid (JAN/USAN/INN)
530-78-9; Flufenamic acid; Prestwick_220
acide flufenamique; acido flufenamico; acidum flufenamicum; flufenamic acid
Flufenaminsaeure; fluphenamic acid
| 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) | 4.84 | 8.56 | -47.96 | 1 | 3 | -1 | 52 | 280.225 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.788 | Bitter DB |
| MP | 132 - 135 | Enamine Building Blocks |
| MP | 132...135 | Enamine Building Blocks |
| Melting_Point | 133-135? | Alfa-Aesar |
| Melting_Point | 133-135° | Alfa-Aesar |
| MP | 135 | TCI |
| ALOGPS_SOLUBILITY | 8.00e-03 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| UniProt Database Links | AK1C1_HUMAN; AK1C2_HUMAN; AK1C3_HUMAN; ANO2_HUMAN; ANO2_MOUSE; FFAR4_HUMAN; FFAR4_MACFA; FFAR4_MOUSE; FFAR4_RAT; GPR84_BOVIN; GPR84_HUMAN; GPR84_MOUSE; TRPM4_MOUSE; TRPM5_MOUSE | ChEBI |
| Indications | analgesic, NSAID | KeyOrganics Bioactives |
| Therapy | antiinflammatory, analgesic | SMDC Iconix |
| Target | COX | Selleck Chemicals |
| Patent Database Links | EP1176140; EP1310488; EP1493439; EP1520590; EP1710257; EP1767223; EP1815846; EP1829527; EP1829528; EP1905427; EP1920773; EP1938803; EP1974751; GB2321455; US2001006962; US2003153544; US2003236220; US2004023890; US2004024057; US2004063677; US2004161481; US2 | ChEBI |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H312: Harmful in contact with skin; H335: May cause respiratory irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P264: Wash face, hands and any exposed skin thoroughly aft | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C2-1-E | Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 370 | 0.45 | Binding ≤ 10μM |
| AK1C3-1-E | Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 51 | 0.51 | Binding ≤ 10μM |
| PERM-2-E | Myeloperoxidase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1800 | 0.40 | Binding ≤ 10μM |
| TTHY-1-E | Transthyretin (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2900 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C2_HUMAN | P52895 | Aldo-keto Reductase Family 1 Member C2, Human | 370 | 0.45 | Binding ≤ 1μM |
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 51 | 0.51 | Binding ≤ 1μM |
| AK1C2_HUMAN | P52895 | Aldo-keto Reductase Family 1 Member C2, Human | 370 | 0.45 | Binding ≤ 10μM |
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 51 | 0.51 | Binding ≤ 10μM |
| PERM_HUMAN | P05164 | Myeloperoxidase, Human | 1800 | 0.40 | Binding ≤ 10μM |
| TTHY_HUMAN | P02766 | Transthyretin, Human | 2900 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Amyloids | |
| Non-integrin membrane-ECM interactions | |
| Retinoid cycle disease events | |
| Retinoid metabolism and transport | |
| Synthesis of bile acids and bile salts via 24-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| The canonical retinoid cycle in rods (twilight vision) |
