| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 24 | Yes |
Popular Name: Econazole Nitrate Econazole Nitrate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 24169-02-6 , 27220-47-9 , 68797-31-9 , 68797-31-9, 27220-47-9 [e , 68797-31-9, 27220-47-9 [econazole] , [24169-02-6] , [27220-47-9]
(+-)-Econazole; 1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole; Econazole
1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE
1-[2,4-Dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]imidazole
1-[2,4-Dichloro-b-[(p-chlorobenzyl)oxy]phenethyl]imidazole
1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
24169-02-6; C08069; Econazole nitrate
24169-02-6; CPD001370749; Econazole Nitrate; SAM002554898
24169-02-6; D00881; Econazole nitrate (JAN/USP); Spectazole (TN)
24169-02-6; Econazole nitrate; Prestwick_191
27220-47-9; D03936; Econazole (USAN/INN)
CPD001370749; ECONAZOLE NITRATE SALT; Econazole Nitrate; SAM002554898
Econazole nitrate (Spectazole)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl
Imidazole, 1-[2,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-
| 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) | 5.12 | 13.39 | -39 | 1 | 3 | 1 | 28 | 382.698 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.12 | 12.87 | -6.09 | 0 | 3 | 0 | 27 | 381.69 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.48e-03 g/l | DrugBank-experimental |
| Purity | >98% | APIChem |
| Therapy | antifungal | SMDC Iconix |
| Target | Calcium Channel | Selleck Chemicals |
| UniProt Database Links | CP121_MYCTU | ChEBI |
| Patent Database Links | EP0862917; EP1229034; EP1639994; EP1685843; EP1754481; EP1764104; EP1857113; EP1864657; EP1895012; EP1970076; US2004254182; US2004261190; US2005020587; US2005020611; US2005020626; US2005020639; US2005026952; US2005032838; US2005038033; US2005049258; US200 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : E-5697; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 nitrate | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: E-5697; SALT: 1 nitrate; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A-1-E | Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 325 | 0.38 | Binding ≤ 10μM |
| CP51A-1-E | Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.43 | Binding ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 431 | 0.37 | ADME/T ≤ 10μM |
| AMPC-1-B | Beta-lactamase (cluster #1 Of 6), Bacterial | Bacteria | 24 | 0.44 | Binding ≤ 10μM |
| CP51-1-B | Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial | Bacteria | 200 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 19 | 0.45 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 325 | 0.38 | Binding ≤ 1μM |
| CP51A_HUMAN | Q16850 | Cytochrome P450 51, Human | 50 | 0.43 | Binding ≤ 1μM |
| CP51_MYCTU | P0A512 | Lanosterol 14-alpha Demethylase, Myctu | 200 | 0.39 | Binding ≤ 1μM |
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 19 | 0.45 | Binding ≤ 10μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 325 | 0.38 | Binding ≤ 10μM |
| CP51A_HUMAN | Q16850 | Cytochrome P450 51, Human | 50 | 0.43 | Binding ≤ 10μM |
| CP51_MYCTU | P0A512 | Lanosterol 14-alpha Demethylase, Myctu | 200 | 0.39 | Binding ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 430.52661 | 0.37 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Aflatoxin activation and detoxification | |
| Androgen biosynthesis | |
| Cholesterol biosynthesis | |
| Endogenous sterols | |
| Glucocorticoid biosynthesis | |
| Xenobiotics |
