| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 25 | Yes |
Popular Name: Miconazole nitrate Miconazole nitrate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 22832-37-7; 22832-87-7; 228321-87-7; 22916-47-8; 75319-48-1 , 22832-87-7 , 22832-87-7, 22916-47-8 [m , 22832-87-7, 22916-47-8 [miconazole] , 22916-47-8 , 75319-48-1 , [22832-87-7] , [22916-47-8]
(+-)-1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole
1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole
1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole
1-(2-((2,4-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
1-[2,4-Dichloro- beta-([2,4-dichloro- benzyl]oxy)phenethyl]imidazole
1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole
1-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-
1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-
1H-Imidazole, 1-2-((2,4-dichlorophenyl)-2-((2,4-dichlorophenyl))methoxy)ethyl)-, (+-)-
1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-
22832-87-7; C08070; Miconazole nitrate
22832-87-7; D00882; MCZ; Micatin (TN); Miconazole nitrate (JP16/USP); Monistat (TN)
22916-47-8; Miconazole; Prestwick_335
CPD000058733; MICONAZOLE NITRATE; Mercaptopurine; SAM002264623
CPD000058733; MICONAZOLE NITRATE; SAM002264623
Fungisdin, Albistat, Andergin, Daktacort
imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-
Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-
imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)
Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-
Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)- (9CI)
Imidazole, 1-[2,4-dichloro-.beta.-[(2,4-dichlorobenzyl)oxy]phenethyl]-
Miconazole Nitrate Combination Pack
Monistat 7 Vaginal Suppositories
| 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) | 5.72 | 14.15 | -35.65 | 1 | 3 | 1 | 28 | 417.143 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.72 | 13.63 | -6.4 | 0 | 3 | 0 | 27 | 416.135 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.63e-04 g/l | DrugBank-approved |
| Purity | 98% | APIChem |
| Target | Antifection | Selleck Chemicals |
| Therapy | antifungal (topical) | SMDC Iconix |
| UniProt Database Links | ARE2_CANAX; CP121_MYCTU; GAO_CICIN; SOD4_CANAL; SOD5_CANAL | ChEBI |
| Notes | Cell culture tested.Miconazole is an imidazole antifungal agent which interferes with ergosterol synthesis and thereforealters the permeability of the cell membrane of sensitive fungi and yeasts | Apollo Scientific Bioactives |
| PUBCHEM_PATENT_ID | EP0126630A1; EP0164848A1; EP0200673A2; EP0216185A1; EP0219524A1; EP0219524B1; EP0253022A1; EP0333328A2; EP0333328B1; EP0382777B1; EP0395476A2; EP0410535A2; EP0410535A3; EP0414289A1; EP0414289B1; EP0445974A2; EP0445974A3; EP0463691A2; EP0463691A3; EP048543 | IBM Patent Data |
| Patent Database Links | EP0862917; EP1229034; EP1438962; EP1500394; EP1508329; EP1514877; EP1588702; EP1611879; EP1632239; EP1639994; EP1671624; EP1685843; EP1700920; EP1754481; EP1764104; EP1829534; EP1842532; EP1849463; EP1857113; EP1864657; EP1882473; EP1895012; EP1911454; EP | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-5486; 1 Nitric acid | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-5486; SALT: 1 Nitric acid | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AMPC-1-B | Beta-lactamase (cluster #1 Of 6), Bacterial | Bacteria | 5 | 0.46 | Binding ≤ 10μM |
| CP51-1-B | Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial | Bacteria | 200 | 0.38 | Binding ≤ 10μM |
| CP17A-1-E | Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 243 | 0.37 | Binding ≤ 10μM |
| CP19A-3-E | Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 400 | 0.36 | Binding ≤ 10μM |
| CP51A-1-E | Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 200 | 0.38 | Binding ≤ 10μM |
| GRM6-2-E | Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6500 | 0.29 | Functional ≤ 10μM |
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3500 | 0.31 | Functional ≤ 10μM |
| MDR3-1-E | P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7800 | 0.29 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6000 | 0.29 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 851 | 0.34 | ADME/T ≤ 10μM |
| Z102121-2-O | Trichophyton Mentagrophytes (cluster #2 Of 3), Other | Other | 400 | 0.36 | Functional ≤ 10μM |
| Z50038-1-O | Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other | Other | 2 | 0.49 | Functional ≤ 10μM |
| Z50046-1-O | Trichophyton Quinckeanum (cluster #1 Of 2), Other | Other | 790 | 0.34 | Functional ≤ 10μM |
| Z50408-1-O | Issatchenkia Orientalis (cluster #1 Of 2), Other | Other | 1400 | 0.33 | Functional ≤ 10μM |
| Z50409-1-O | Kluyveromyces Marxianus (cluster #1 Of 2), Other | Other | 30 | 0.42 | Functional ≤ 10μM |
| Z50416-1-O | Aspergillus Fumigatus (cluster #1 Of 3), Other | Other | 1900 | 0.32 | Functional ≤ 10μM |
| Z50442-1-O | Candida Albicans (cluster #1 Of 4), Other | Other | 300 | 0.37 | Functional ≤ 10μM |
| Z50443-1-O | Candida Glabrata (cluster #1 Of 1), Other | Other | 120 | 0.39 | Functional ≤ 10μM |
| Z50452-1-O | Trichophyton Rubrum (cluster #1 Of 2), Other | Other | 330 | 0.36 | Functional ≤ 10μM |
| Z50459-2-O | Leishmania Donovani (cluster #2 Of 8), Other | Other | 6000 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 2 | 0.49 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 243 | 0.37 | Binding ≤ 1μM |
| CP19A_RAT | P22443 | Cytochrome P450 19A1, Rat | 400 | 0.36 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 600 | 0.35 | Binding ≤ 1μM |
| CP51A_HUMAN | Q16850 | Cytochrome P450 51, Human | 200 | 0.38 | Binding ≤ 1μM |
| CP51_MYCTU | P0A512 | Lanosterol 14-alpha Demethylase, Myctu | 200 | 0.38 | Binding ≤ 1μM |
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 2 | 0.49 | Binding ≤ 10μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 243 | 0.37 | Binding ≤ 10μM |
| CP19A_RAT | P22443 | Cytochrome P450 19A1, Rat | 400 | 0.36 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 600 | 0.35 | Binding ≤ 10μM |
| CP51A_HUMAN | Q16850 | Cytochrome P450 51, Human | 200 | 0.38 | Binding ≤ 10μM |
| CP51_MYCTU | P0A512 | Lanosterol 14-alpha Demethylase, Myctu | 200 | 0.38 | Binding ≤ 10μM |
| Z50416 | Z50416 | Aspergillus Fumigatus | 1900 | 0.32 | Functional ≤ 10μM |
| Z50442 | Z50442 | Candida Albicans | 2500 | 0.31 | Functional ≤ 10μM |
| Z50443 | Z50443 | Candida Glabrata | 120 | 0.39 | Functional ≤ 10μM |
| Z50408 | Z50408 | Issatchenkia Orientalis | 1400 | 0.33 | Functional ≤ 10μM |
| Z50409 | Z50409 | Kluyveromyces Marxianus | 30 | 0.42 | Functional ≤ 10μM |
| Z50459 | Z50459 | Leishmania Donovani | 6000 | 0.29 | Functional ≤ 10μM |
| GRM6_HUMAN | O15303 | Metabotropic Glutamate Receptor 6, Human | 6500 | 0.29 | Functional ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 2000 | 0.32 | Functional ≤ 10μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 2000 | 0.32 | Functional ≤ 10μM |
| MDR3_MOUSE | P21447 | P-glycoprotein 3, Mouse | 7800 | 0.29 | Functional ≤ 10μM |
| Z50038 | Z50038 | Plasmodium Yoelii Yoelii | 2.03 | 0.49 | Functional ≤ 10μM |
| Z102121 | Z102121 | Trichophyton Mentagrophytes | 400 | 0.36 | Functional ≤ 10μM |
| Z50046 | Z50046 | Trichophyton Quinckeanum | 790 | 0.34 | Functional ≤ 10μM |
| Z50452 | Z50452 | Trichophyton Rubrum | 140 | 0.38 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 6000 | 0.29 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 180 | 0.38 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Activation of gene expression by SREBF (SREBP) | |
| Aflatoxin activation and detoxification | |
| Androgen biosynthesis | |
| Cholesterol biosynthesis | |
| Class C/3 (Metabotropic glutamate/pheromone receptors) | |
| CYP2E1 reactions | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| G alpha (i) signalling events | |
| Glucocorticoid biosynthesis | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
