| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 19 | Yes |
Popular Name: Diclofenac Sodium Diclofenac Sodium
Find On: PubMed — Wikipedia — Google
CAS Numbers: 15307-79-6 , 15307-79-6, 15307-86-5 , 15307-81-0 , 15307-86-5 , 153466-65-0 , 23049-93-6 , 78213-16-8 , 88170-10-9 , [15307-81-0] , [78213-16-8]
(2,6-Dichlorophenyl)amino]benzeneacetic acid
15307-79-6; D00904; Diclofenac sodium (JP16/USP); Solaraze (TN); Voltaren (TN)
15307-81-0 (mono-potassium salt)
15307-86-5; C01690; Diclofenac
2-((2,6-Dichlorophenyl)amino)benzeneacetic acid
2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt
2-(2,6-Dichloroanilino)phenylacetic Acid
2-(2,6-DICHLOROANILINO)PHENYLACETIC ACID SODIUM SA
2-(2,6-DICHLOROANILINO)PHENYLACETIC ACID SODIUM SALT
2-(2,6-Dichloroanilino)phenylaceticAcid
2-(2,6-Dichlorophenylamino)phenylacetic acid
2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid
2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid
2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
2-[2-(2,6-dichloroanilino)phenyl]acetic acid
2-[2-(2,6-Dichlorophenylamino)phenyl]acetic acid
2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
88170-10-9; D07819; Diclofenac calcium; Voltaren Actingo Extra (TN)
ACETIC ACID, (o-(2,6-DICHLOROANILINO)PHENYL)-
Acetic acid, [o-(2,6-dichloroanilino)phenyl]- (8CI)
Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-
Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)- (9CI)
Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-
benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt
CPD000449318; Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, monosodium salt [CAS]
Diclofenac Acid;Diclofenac Potassium;ISV-205
Diclofenac Epolamine (FDA); Diclofenac (BAN
Diclofenac Potassium; Diclofenac Acid; ISV-205
Diclofenac Potassium;Diclofenac Acid;ISV-205
diclofenac; diclofenaco; diclofenacum
henyl)-o-aminophenylacetic acid
INN); Diclofenac Epolamine (FDA); Diclofenac Potassium (FDA
INN); Diclofenac Potassium (FDA
Potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate
sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate
USAN); Diclofenac Epolamine (FDA); Diclofenac Potassium (FDA
| 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) | 4.57 | 8.81 | -48.12 | 1 | 3 | -1 | 52 | 295.145 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.47e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Indications | anti-inflammatory, NSAID, analgesic, gout, menstral pain, rheumatoid & osteo arthritis | KeyOrganics Bioactives |
| therap | antiinflammatory | MicroSource Spectrum |
| Indications | antiinflammatory, NSAID, analgesic, gout, menstral pain, rheumatoid & osteo arthritis | KeyOrganics Bioactives |
| UniProt Database Links | APO1_AGRAE; CP2C9_HUMAN; MFS10_BOVIN; MFS10_HUMAN; MFS10_MOUSE; PGH2_MOUSE; S226A_XENLA; S22A6_BOVIN; S22A6_DANRE; S22A6_HUMAN; S22A6_MACFA; S22A6_MOUSE; S22A6_PIG; S22A6_PONAB; S22A6_PSEAM; S22A6_RABIT; S22A6_RAT; UDB33_MACMU | ChEBI |
| Target | COX | Selleck Chemicals |
| Therapy | Cyclooxygenase inhibitor; anti-inflammatory | SMDC Iconix |
| Patent Database Links | EP0908186; EP1088550; EP1231209; EP1405646; EP1510205; EP1547587; EP1574221; EP1588702; EP1593386; EP1602334; EP1611877; EP1611879; EP1611884; EP1614431; EP1627644; EP1634584; EP1661583; EP1671624; EP1679301; EP1698330; EP1710257; EP1721602; EP1731139; EP | ChEBI |
| Patent Database Links | EP1493439; EP1520590; EP1767223; US2007184106; US2007184107; US2007231410; WO2007089617; WO2007109312; WO2007127207 | ChEBI |
| Purity | EP2000 | APIChem |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101435 | NIH Clinical Collection via PubChem |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101435 | NIH Clinical Collection via PubChem |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C3-1-E | Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2600 | 0.41 | Binding ≤ 10μM |
| CXCR1-1-E | Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 12 | 0.58 | Binding ≤ 10μM |
| FABPL-2-E | Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3220 | 0.40 | Binding ≤ 10μM |
| IL8-1-E | Interleukin-8 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.60 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 70 | 0.53 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 160 | 0.50 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 77 | 0.52 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 2500 | 0.41 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 500 | 0.46 | Functional ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 500 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 12 | 0.58 | Binding ≤ 1μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 160 | 0.50 | Binding ≤ 1μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 3 | 0.63 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 22 | 0.56 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 10 | 0.59 | Binding ≤ 1μM |
| IL8_HUMAN | P10145 | Interleukin-8, Human | 8 | 0.60 | Binding ≤ 1μM |
| CXCR1_HUMAN | P25024 | Interleukin-8 Receptor A, Human | 12 | 0.58 | Binding ≤ 1μM |
| AK1C3_HUMAN | P42330 | Aldo-keto-reductase Family 1 Member C3, Human | 2600 | 0.41 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 12 | 0.58 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 160 | 0.50 | Binding ≤ 10μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 3 | 0.63 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 10 | 0.59 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 22 | 0.56 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 2500 | 0.41 | Binding ≤ 10μM |
| FABPL_RAT | P02692 | Fatty Acid-binding Protein, Liver, Rat | 3220 | 0.40 | Binding ≤ 10μM |
| IL8_HUMAN | P10145 | Interleukin-8, Human | 8 | 0.60 | Binding ≤ 10μM |
| CXCR1_HUMAN | P25024 | Interleukin-8 Receptor A, Human | 12 | 0.58 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 500 | 0.46 | Functional ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 500 | 0.46 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| ATF4 activates genes | |
| Chemokine receptors bind chemokines | |
| COX reactions | |
| G alpha (i) signalling events | |
| Nicotinamide salvaging | |
| Peptide ligand-binding receptors | |
| PPARA activates gene expression | |
| Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp | |
| Retinoid metabolism and transport | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| 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) |
