e-Drug3D
1788
cas 241479-67-4
CLASS
ANTIINFECTIVES
AN AZOLE ANTIFUNGAL
TREATMENT OF INVASIVE ASPERGILLOSIS AND MUCORMYCOSIS
ROUTE (list)
-
ATC code
J02AC05
PK parameters
F 98 PERCENT
Tmax 2.5 HOUR
Cmax 27.9 MICROMOLAR
VD 450 LITER
Cl 2.4 LITER / HOUR (EQN)
PPB 99 PERCENT
t1/2 130 HOUR
TARGET LANOSTEROL 14 ALPHA-DEMETHYLASE (CYTOCHROME P450 P-45014DM PMID26598096)
PDB
6UX0 (ISAVUCONAZOLE BOUND COMPLEX OF ACANTHAMOEBA CASTELLANII CYP51)
Ligand code = QKM (link to the list of PDB complexes)
Download experimental 3D coordinates of QKM with added hydrogens
Unknown
Formula:
C22H17F2N5OS
Calculated chemical properties:
MW 437.48
NB_atoms 31
XLogP 4.24
PSA 68.505
NB_HD 1
NB_HA 6
fsp3 0.18
Lipinski(0=no;1=yes) 1
NB_atoms 31
XLogP 4.24
PSA 68.505
NB_HD 1
NB_HA 6
fsp3 0.18
Lipinski(0=no;1=yes) 1
FDA
-
-
e-Drug3D
1787
cas 742049-41-8
CLASS
ANTIINFECTIVES
AN AZOLE ANTIFUNGAL
TREATMENT OF INVASIVE ASPERGILLOSIS AND MUCORMYCOSIS
ROUTE (list)
ORAL INTRAVENOUS
ATC code
J02AC05
PK parameters
TARGET LANOSTEROL 14 ALPHA-DEMETHYLASE (CYTOCHROME P450 P-45014DM PMID26598096)
Unknown
Formula:
C35H35F2N8O5S
Calculated chemical properties:
MW 717.78
NB_atoms 51
XLogP 4.58
PSA 135.686
NB_HD 2
NB_HA 12
fsp3 0.29
Lipinski(0=no;1=yes) 0
NB_atoms 51
XLogP 4.58
PSA 135.686
NB_HD 2
NB_HA 12
fsp3 0.29
Lipinski(0=no;1=yes) 0