| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 19 | Yes |
Popular Name: MECLOFENAMATE SODIUM MECLOFENAMATE SODIUM
Find On: PubMed — Wikipedia — Google
CAS Numbers: 6385-02-0 , 644-62-2 , [644-62-2]
2-[(2,6-Dichloro-3-methylphenyl)amino]benzoic acid
6385-02-0; C02996; Meclofenamate sodium; Meclofenamic acid sodium salt
6385-02-0; D08162; Meclofenamate sodium; Meclomen (TN)
6385-02-0; Meclofenamic acid sodium salt monohydrate; Prestwick_829
644-62-2; C07117; Meclofenamate; Meclofenamic acid
644-62-2; D02341; Meclofenamic acid (USAN/INN)
Acide meclofenamique [INN-French]
acide meclofenamique; acido meclofenamico; acidum meclofenamicum; meclofenamic acid
Acido meclofenamico [INN-Spanish]
Acidum meclofenamicum [INN-Latin]
CI-583; INF-4668; CL-583; CL-583.NA SALT
CPD000058785; Meclomen; SAM002548942
Meclofenamic acid sodium salt monohydrate
sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate
Sodium Meclofenamate Monohydrate
USAN); Meclofenamate sodium (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) | 5.63 | 8.75 | -48.65 | 1 | 3 | -1 | 52 | 295.145 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.68 | 5.29 | -5.41 | 0 | 1 | 0 | 12 | 145.205 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 290 - 292 | Enamine Building Blocks |
| MP | 290...292 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 3.66e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| UniProt Database Links | ANO2_HUMAN; ANO2_MOUSE; PGH2_MOUSE | ChEBI |
| Therapy | antiinflammatory, antipyretic | SMDC Iconix |
| Target | COX | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207702802; 1 Sodium | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207702802; SALT: 1 Sodium | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FABPI-3-E | Fatty Acid Binding Protein Intestinal (cluster #3 Of 3), Eukaryotic | Eukaryotes | 8900 | 0.37 | Binding ≤ 10μM |
| FABPL-2-E | Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic | Eukaryotes | 379 | 0.47 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 100 | 0.52 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 100 | 0.52 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 100 | 0.52 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 400 | 0.47 | Binding ≤ 10μM |
| Z80419-1-O | RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other | Other | 100 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 50 | 0.54 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 100 | 0.52 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 200 | 0.49 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 100 | 0.52 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 40 | 0.55 | Binding ≤ 1μM |
| FABPL_RAT | P02692 | Fatty Acid-binding Protein, Liver, Rat | 256 | 0.49 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 100 | 0.52 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 50 | 0.54 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 200 | 0.49 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 100 | 0.52 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 40 | 0.55 | Binding ≤ 10μM |
| FABPI_HUMAN | P12104 | Fatty Acid Binding Protein Intestinal, Human | 8900 | 0.37 | Binding ≤ 10μM |
| FABPL_RAT | P02692 | Fatty Acid-binding Protein, Liver, Rat | 256 | 0.49 | Binding ≤ 10μM |
| Z80419 | Z80419 | RBL-1 (Basophilic Leukemia Cells) | 100 | 0.52 | 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) |
No pre-computed analogs available. Try a structural similarity search.