| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 22 | Yes |
Popular Name: Fluconazole Fluconazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 155347-36-7 , 159532-41-9 , 86386-73-4 , [86386-73-4]
2,4-difluoro-,1-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol
2,4-Difluoro-alpha,alpha-1-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol
2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol
2-(2,4-Difluoro-phenyl)-1,3-bis-[1,2,4]triazol-1-yl-propan-2-ol
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)-2-propanol
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
2-(2,4-difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol
2-(2,4-Difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol
86386-73-4; CPD000471882; Fluconazole; SAM002589905
86386-73-4; D00322; Diflucan (TN); Fluconazole (JP16/USAN/INN)
Armstrong Brand of Fluconazole
betapharm Brand of Fluconazole
CPD000471882; Fluconazole; SAM002589905
ct Arzneimittel Brand of Fluconazole
ct-Arzneimittel Brand of Fluconazole
DIFLUCAN IN DEXTROSE 5% IN PLASTIC CONTAINER
DIFLUCAN IN SODIUM CHLORIDE 0.9%
DIFLUCAN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER
Diflucan, Trican, Alfumet, Fluconazole
fluconazol; fluconazole; fluconazolum
Fluconazole & Bovine Lactoferrin
Fluconazole & Human recombinant granulocyte colony stimulating factor
Fluconazole in combination with MGCD290
Fluconazole in dextrose 5% in plastic container
Fluconazole in sodium chloride 0.9%
Fluconazole in sodium chloride 0.9% in plastic container
Fluconazole [USAN:INN:BAN:JAN]
Flucytosine & Nyotran(Liposomal Nystatin)
Lichtenstein Brand of Fluconazole
| 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) | -0.12 | 9.22 | -12.26 | 1 | 7 | 0 | 82 | 306.276 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.39e+00 g/l | DrugBank-approved |
| MP | 141 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| Therapy | antifungal | SMDC Iconix |
| biological_use | Antifungal agent | IBScreen Bioactives ZereneX Building Blocks |
| UniProt Database Links | CARP2_CANAL; CARP4_CANAL; CARP9_CANAL; CCW14_CANAL; CHK1_CANAL; CPH2_CANAL; CRH11_CANAL; EXG1_CANAL; FCR1_CANAX; FCR3_CANAX; FLR1_YEAST; LCL1_YEAST; PDH1_CANGA; PGA25_CANAL; PGA26_CANAL; PGA4_CANAL; PGA62_CANAL; PGA7_CANAL; RAV1_SCHPO; RBE1_CANAL; RBT1_CA | ChEBI |
| biological_use | Effective in single oral dose against vaginal candidiasis | IBScreen Bioactives |
| Patent Database Links | EP0814080; EP0862917; EP0967210; EP1229034; EP1588702; EP1611879; EP1629835; EP1632239; EP1681065; EP1688161; EP1700920; EP1712220; EP1712229; EP1754481; EP1762567; EP1839648; EP1842532; EP1857113; EP1864657; EP1867332; EP1894559; EP1895012; EP1911454; EP | ChEBI |
| mechanism | Inhibitor of fungal cytochrome P450 enzyme 14alpha-demethylase | ZereneX Building Blocks |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 165251825 | NIH Clinical Collection via PubChem |
| biological_use | Not active against Aspergillus | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| Target | P450 (e.g. CYP17) | Selleck Chemicals |
| biological_use | Prophylactic treatment for AIDS patients | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 165251825 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP121-1-B | Cytochrome P450 121 (cluster #1 Of 1), Bacterial | Bacteria | 6000 | 0.33 | Binding ≤ 10μM |
| CP51-1-B | Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial | Bacteria | 200 | 0.43 | Binding ≤ 10μM |
| Q96W81-1-F | 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal | Fungi | 4030 | 0.34 | Binding ≤ 10μM |
| Z50442-1-O | Candida Albicans (cluster #1 Of 1), Other | Other | 500 | 0.40 | Binding ≤ 10μM |
| Z50347-1-O | Saccharomyces Cerevisiae (cluster #1 Of 3), Other | Other | 3500 | 0.35 | Functional ≤ 10μM |
| Z50416-1-O | Aspergillus Fumigatus (cluster #1 Of 3), Other | Other | 7350 | 0.33 | Functional ≤ 10μM |
| Z50436-1-O | Filobasidiella Neoformans (cluster #1 Of 3), Other | Other | 8500 | 0.32 | Functional ≤ 10μM |
| Z50442-1-O | Candida Albicans (cluster #1 Of 4), Other | Other | 800 | 0.39 | Functional ≤ 10μM |
| Z50444-1-O | Candida Parapsilosis (cluster #1 Of 2), Other | Other | 3400 | 0.35 | Functional ≤ 10μM |
| Z50446-1-O | Candida Tropicalis (cluster #1 Of 2), Other | Other | 4300 | 0.34 | Functional ≤ 10μM |
| Z50452-1-O | Trichophyton Rubrum (cluster #1 Of 2), Other | Other | 2700 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50442 | Z50442 | Candida Albicans | 500 | 0.40 | Binding ≤ 1μM |
| CP51_MYCTU | P0A512 | Lanosterol 14-alpha Demethylase, Myctu | 200 | 0.43 | Binding ≤ 1μM |
| Q96W81_ASPFM | Q96W81 | 14-alpha Sterol Demethylase, Aspfm | 4030 | 0.34 | Binding ≤ 10μM |
| Z50442 | Z50442 | Candida Albicans | 500 | 0.40 | Binding ≤ 10μM |
| CP121_MYCTU | P0A514 | Cytochrome P450 121, Myctu | 6000 | 0.33 | Binding ≤ 10μM |
| CP51_MYCTU | P0A512 | Lanosterol 14-alpha Demethylase, Myctu | 200 | 0.43 | Binding ≤ 10μM |
| Z50416 | Z50416 | Aspergillus Fumigatus | 7350 | 0.33 | Functional ≤ 10μM |
| Z50442 | Z50442 | Candida Albicans | 1970 | 0.36 | Functional ≤ 10μM |
| Z50444 | Z50444 | Candida Parapsilosis | 3400 | 0.35 | Functional ≤ 10μM |
| Z50446 | Z50446 | Candida Tropicalis | 4300 | 0.34 | Functional ≤ 10μM |
| Z50436 | Z50436 | Filobasidiella Neoformans | 700 | 0.39 | Functional ≤ 10μM |
| Z50347 | Z50347 | Saccharomyces Cerevisiae | 3500 | 0.35 | Functional ≤ 10μM |
| Z50452 | Z50452 | Trichophyton Rubrum | 1800 | 0.37 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.