IUPAC name
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
SMILES
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
Compound class
Antifungal Agents; 14-alpha Demethylase Inhibitors; Trypanocidal Agents; Antiinfectives for Systemic Use; Triazole Derivatives; Antimycotics for Systemic Use; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
For prophylaxis of invasive .
Common name
Posaconazole
IUPAC name
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
SMILES
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
INCHI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1
FORMULA
C37H42F2N8O4
Common name
Posaconazole
IUPAC name
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
Molecular weight
700.777
clogP
3.545
clogS
-6.463
HBond Acceptor
9
HBond Donor
1
Total Polar Surface Area
115.7
Number of Rings
7
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00211 | anisole |
|
COc1ccccc1 | 0.0423 |
| FDBF00269 | 1,3-difluorobenzene |
|
Fc1cccc(c1)F | 0.0072 |
| FDBF02591 | 2-methyl-4H-1,2,4-triazol-3-one |
|
O=c1n(nc[nH]1)C | 0.0010 |
| FDBF02650 | 4-(4-phenylpiperazin-1-yl)phenol |
|
Oc1ccc(cc1)N2CCN(CC2)c3ccccc3 | 0.0007 |
| FDBF02882 | (3R)-3-methyltetrahydrofuran |
|
CC1CCOC1 | 0.0003 |
| FDBF02883 | 1-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazole |
|
C(n1ncnc1)C2OCCC2 | 0.0003 |
| FDBF02885 | [(3S)-tetrahydrofuran-3-yl]methanol |
|
OCC1CCOC1 | 0.0003 |
| FDBF02889 | (3R)-3-(phenoxymethyl)tetrahydrofuran |
|
c1(ccccc1)OCC2CCOC2 | 0.0003 |
| FDBF02891 | 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-methyl-tetrahydrofuran-2-yl]methyl]-1,2,4-triazole |
|
C(n1ncnc1)C2(OCC(C2)C)c3c(cc(cc3)F)F | 0.0003 |
