Common name
[(2S,4S)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
IUPAC name
[(2S,4S)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
SMILES
OCC1OC(OC1)c2c(cc(cc2)Cl)Cl
Common name
[(2S,4S)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
IUPAC name
[(2S,4S)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
SMILES
OCC1OC(OC1)c2c(cc(cc2)Cl)Cl
INCHI
InChI=1S/C10H10Cl2O3/c11-6-1-2-8(9(12)3-6)10-14-5-7(4-13)15-10/h1-3,7,10,13H,4-5H2/t7-,10-/m0/s1
FORMULA
C10H10Cl2O3
Common name
[(2S,4S)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
IUPAC name
[(2S,4S)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methanol
Molecular weight
249.091
clogP
2.864
clogS
-2.860
Frequency
0.0010
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
38.69
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00139 | Terconazole |
|
Antifungal Agents; Genito Urinary System and Sex Hormones; Gynecological Antiinfectives and Antiseptics; Triazole Derivatives; | For the treatment of candidiasis (a yeast-like fungal infection) of the vulva and vagina. |
| FDBD00880 | Ketoconazole |
|
Antifungal Agents; 14-alpha Demethylase Inhibitors; Genito Urinary System and Sex Hormones; Antiinfectives for Systemic Use; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Antimycotics for Systemic Use; Imidazole Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of the following systemic fungal infections: candidiasis, chronic mucocutaneous candidiasis, oral thrush, candiduria, blastomycosis, coccidioidomycosis, histoplasmosis, chromomycosis, and paracoccidioidomycosis. |
| FDBD01013 | Itraconazole |
|
Antifungal Agents; Antiprotozoal Agents; 14-alpha Demethylase Inhibitors; Antiinfectives for Systemic Use; Triazole Derivatives; Antimycotics for Systemic Use; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of the following fungal infections in immunocompromised and non-immunocompromised patients: pulmonary and extrapulmonary blastomycosis, histoplasmosis, aspergillosis, and onychomycosis. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_1_12.mol2 | 4k43 | 0.603175 | -5.87 | C1[C@H](CO[C@@H](O1)c1ccccc1)C | 13 |
| 1q91_ligand_1_0.mol2 | 1q91 | 0.56962 | -6.79 | c1cc(ccc1)[C@@H]1O[C@H]2[C@H](OCC2)CO1 | 15 |
| 4yik_ligand_1_0.mol2 | 4yik | 0.56962 | -6.73 | [C@H]1(O[C@H]2[C@@H](CO1)OCC2)c1ccccc1 | 15 |
| 4yih_ligand_1_0.mol2 | 4yih | 0.56962 | -6.72 | c1ccccc1[C@@H]1O[C@H]2[C@@H](CO1)OCC2 | 15 |
| 4k43_ligand_2_88.mol2 | 4k43 | 0.527778 | -6.28 | [C@H]1([C@H](CO[C@@H](O1)c1ccccc1)C)CC | 15 |
| 2jdt_ligand_3_0.mol2 | 2jdt | 0.508197 | -6.11 | Clc1ccc(cc1)COC | 10 |
| 2c1a_ligand_3_0.mol2 | 2c1a | 0.508197 | -6.10 | COCc1ccc(Cl)cc1 | 10 |
| 2jdo_ligand_3_0.mol2 | 2jdo | 0.508197 | -5.97 | COCc1ccc(Cl)cc1 | 10 |
| 4k43_ligand_2_90.mol2 | 4k43 | 0.506667 | -5.74 | C1[C@H](CO[C@@H](O1)c1ccc(cc1)OC)C | 15 |
107 ,
11
