| Entry |
|
|---|
| Name |
Isavuconazonium (USAN) |
|---|
| Formula |
C35H35F2N8O5S
|
|---|
| Exact mass |
717.2419
|
|---|
| Mol weight |
717.7648
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
Metabolizing enzyme inducer
DG02891 CYP2B6 inducer
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG02863 SLC22A2 inhibitor
DG02864 SLC47A1 inhibitor
Unclassified
DG03251 UGT inhibitor
|
|---|
| Remark |
| Product (DG01840): | D10643<JP/US> |
|
|---|
| Efficacy |
Antifungal |
|---|
| Comment |
Active form of prodrug: Isavuconazole [DR: D10750]
Triazole derivative
|
|---|
| Target |
sterol 14alpha-demethylase [KO: K05917] |
|---|
| Metabolism |
|
|---|
| Interaction |
CYP inhibition: CYP3A [HSA: 1576 1577 1551]
Transporter inhibition: ABCB1 [HSA: 5243], SLC22A2 [HSA: 6582], SLC47A1 [hsa: 55244]
Enzyme inhibition: UGT [KO: K00699]
CYP induction: CYP2B6 [HSA: 1555]
|
|---|
| Brite |
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG01840 Isavuconazonium
D10644 Isavuconazonium
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01840 Isavuconazonium
D10644 Isavuconazonium
Metabolizing enzyme inducer
DG02891 CYP2B6 inducer
DG01840 Isavuconazonium
D10644 Isavuconazonium
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG01840 Isavuconazonium
D10644 Isavuconazonium
DG02863 SLC22A2 inhibitor
DG01840 Isavuconazonium
D10644 Isavuconazonium
DG02864 SLC47A1 inhibitor
DG01840 Isavuconazonium
D10644 Isavuconazonium
Unclassified
DG03251 UGT inhibitor
DG01840 Isavuconazonium
D10644 Isavuconazonium
Antimicrobials [BR:br08307]
Antifungals
Ergosterol biosynthesis inhibitor
Triazole
D10644 Isavuconazonium (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10644
Drug transporters
D10644
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG01840 Isavuconazonium
Metabolizing enzyme inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01840 Isavuconazonium
Metabolizing enzyme inducer
DG02891 CYP2B6 inducer
DG01840 Isavuconazonium
Transporter inhibitor
DG01622 ABCB1 inhibitor
DG01840 Isavuconazonium
DG02863 SLC22A2 inhibitor
DG01840 Isavuconazonium
DG02864 SLC47A1 inhibitor
DG01840 Isavuconazonium
Unclassified
DG03251 UGT inhibitor
DG01840 Isavuconazonium
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 51
1 C8y C 16.5900 -19.6000
2 C1c C 17.7800 -18.9000
3 C1d C 19.0400 -19.6000
4 C1a C 17.7800 -17.5000
5 S2x S 16.1700 -20.9300
6 C8x C 14.7700 -20.9300
7 C8y C 14.3500 -19.6000
8 N5x N 15.4700 -18.7600
9 C8x C 10.7100 -18.9000
10 C8y C 10.7100 -17.5000
11 C8x C 11.9000 -16.8000
12 C8x C 13.1600 -17.5000
13 C8y C 13.1600 -18.9000
14 C8x C 11.9000 -19.6000
15 C3b C 9.5200 -16.8000
16 N3a N 8.3300 -16.1000
17 C8y C 19.0400 -21.0000
18 C1b C 20.2300 -18.9000
19 N4y N 20.2300 -17.5000
20 N5x N 19.1100 -16.7300
21 C8x C 19.5300 -15.4000
22 N5y N 20.9300 -15.4000 #+
23 C8x C 21.3500 -16.6600
24 C8y C 20.3000 -21.7000
25 C8x C 20.3000 -23.1000
26 C8x C 19.1100 -23.8000
27 C8y C 17.8500 -23.1000
28 C8x C 17.8500 -21.7000
29 X F 21.4200 -21.0700
30 X F 16.5200 -23.8700
31 O1a O 17.8500 -20.3000
32 C8x C 28.3500 -10.9900
33 C8x C 27.7900 -9.7300
34 C8x C 26.3900 -9.6600
35 N5x N 25.5500 -10.8500
36 C8y C 26.1800 -12.1800
37 C8y C 27.6500 -12.1800
38 C1b C 28.2800 -13.4400
39 O7a O 29.6100 -13.4400
40 C7a C 30.3100 -14.7700
41 C1b C 31.7100 -14.7700
42 N1b N 32.3400 -16.1000
43 C1a C 33.7400 -16.1000
44 O6a O 29.6100 -15.8900
45 N1c N 25.4800 -13.2300
46 C7a C 24.0800 -13.2300
47 O6a O 23.4500 -11.9700
48 C1a C 26.1100 -14.5600
49 O7a O 23.3800 -14.3500
50 C1c C 21.9100 -14.3500
51 C1a C 21.2800 -13.1600
BOND 55
1 1 2 1
2 2 3 1
3 2 4 1 #Down
4 5 6 1
5 6 7 2
6 7 8 1
7 8 1 2
8 5 1 1
9 9 10 2
10 10 11 1
11 11 12 2
12 12 13 1
13 13 14 2
14 9 14 1
15 13 7 1
16 10 15 1
17 15 16 3
18 3 17 1
19 3 18 1
20 18 19 1
21 19 20 1
22 20 21 2
23 21 22 1
24 22 23 2
25 19 23 1
26 17 24 2
27 24 25 1
28 25 26 2
29 26 27 1
30 27 28 2
31 17 28 1
32 24 29 1
33 27 30 1
34 3 31 1 #Up
35 32 33 1
36 33 34 2
37 34 35 1
38 35 36 2
39 36 37 1
40 32 37 2
41 37 38 1
42 38 39 1
43 39 40 1
44 40 41 1
45 41 42 1
46 42 43 1
47 40 44 2
48 36 45 1
49 45 46 1
50 46 47 2
51 45 48 1
52 46 49 1
53 49 50 1
54 50 51 1
55 22 50 1
|
|---|
