| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 19 | Yes |
Popular Name: Leflunomide Leflunomide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 75706-12-6 , [75706-12-6]
4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl
4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl)-
4-Isoxazolecarboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-
4-isoxazolecarboxamide,5-methyl-N-(4-(trifluoromethyl)phenyl)
5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide
5-Methyl-N-[4-(trifluoromethyl)-phenyl]isoxazole-4-carboxamide
5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
5-methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide
5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide
5-Methylisoxazole-4-(4-trifluoromethyl)carboxanilide
5-METHYLISOXAZOLE-4-(4-TRIFLUOROMETHYLCARBOXANILID
5-Methylisoxazole-4-(4-trifluoromethylcarboxanilide)
5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide
75706-12-6; Arava (TN); D00749; Leflunomide (JAN/USAN/INN)
75706-12-6; C07905; Leflunomide
75706-12-6; Leflunomide; Prestwick_87
alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide
Aventis Behring Brand of Leflunomide
Aventis Pharma Brand of Leflunomide
Isoxazole-4-carboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-
leflunomida; leflunomide; leflunomidum
Leflunomidum [INN-Latin];Lefunomide [INN-Spanish]
N-(4'-Trifluoromethylphenyl)-5-methylisoxazole-4-carboxamide
| 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) | 2.36 | 5.4 | -9.87 | 1 | 4 | 0 | 55 | 270.21 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 8.44e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | APIChem |
| Therapy | antineoplastic, PDGF receptor blocker | SMDC Iconix |
| Target | Dehydrogenase | Selleck Chemicals |
| Patent Database Links | EP0956855; EP1176140; EP1229034; EP1310488; EP1382339; EP1471054; EP1473035; EP1516597; EP1543839; EP1623709; EP1686130; EP1712220; EP1769807; EP1808177; EP1815867; EP1894559; EP1920772; EP1925941; EP1990048; US2004082664; US2004152772; US2004261190; US20 | ChEBI |
| UniProt Database Links | HUT1_YEAST; MLF3_YEAST; SSH4_YEAS7; SSH4_YEAST | ChEBI |
| Indications | immunosuppressive | KeyOrganics Bioactives |
| Target | Others | Selleck Chemicals |
| Indications | psoriatic & rheumatoid arthritis | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PYRD-1-E | Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.59 | Binding ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 5400 | 0.39 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 9600 | 0.37 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 1000 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PYRD_RAT | Q63707 | Dihydroorotate Dehydrogenase, Rat | 9 | 0.59 | Binding ≤ 1μM |
| PYRD_MOUSE | O35435 | Dihydroorotate Dehydrogenase, Mouse | 30 | 0.55 | Binding ≤ 1μM |
| PYRD_RAT | Q63707 | Dihydroorotate Dehydrogenase, Rat | 1600 | 0.43 | Binding ≤ 10μM |
| PYRD_HUMAN | Q02127 | Dihydroorotate Dehydrogenase, Human | 10000 | 0.37 | Binding ≤ 10μM |
| PYRD_MOUSE | O35435 | Dihydroorotate Dehydrogenase, Mouse | 30 | 0.55 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 5400 | 0.39 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 10000 | 0.37 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1000 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Pyrimidine biosynthesis |
No pre-computed analogs available. Try a structural similarity search.