| Entry |
|
|---|
| Name |
Berotralstat (USAN/INN) |
|---|
| Formula |
C30H26F4N6O
|
|---|
| Exact mass |
562.2104
|
|---|
| Mol weight |
562.56
|
|---|
| Structure |
|
|---|
| Class |
Metabolizing enzyme inhibitor
DG01645 CYP2D6 inhibitor
DG02852 CYP3A/CYP3A4 inhibitor
DG01522 CYP3A4 inhibitor
Transporter substrate
DG01665 ABCB1 substrate
DG01913 ABCG2 substrate
|
|---|
| Remark |
| Product (DG03079): | D11674<JP/US> |
|
|---|
| Efficacy |
Antiangioedema, Plasma kallikrein inhibitor |
|---|
| Comment |
Prevention of angioedema attacks in patients with Hereditary angioedema (HAE)
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04610 | Complement and coagulation cascades |
|
|---|
| Metabolism |
Transporter: ABCB1 [HSA: 5243], ABCG2 [HSA: 9429]
|
|---|
| Interaction |
CYP inhibition: CYP2D6 [HSA: 1565], CYP3A4 [HSA: 1576]
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
B BLOOD AND BLOOD FORMING ORGANS
B06 OTHER HEMATOLOGICAL AGENTS
B06A OTHER HEMATOLOGICAL AGENTS
B06AC Drugs used in hereditary angioedema
B06AC06 Berotralstat
D11673 Berotralstat (USAN/INN)
Drug groups [BR:br08330]
Metabolizing enzyme inhibitor
DG01645 CYP2D6 inhibitor
DG03079 Berotralstat
D11673 Berotralstat
DG02852 CYP3A/CYP3A4 inhibitor
DG01522 CYP3A4 inhibitor
DG03079 Berotralstat
D11673 Berotralstat
Transporter substrate
DG01665 ABCB1 substrate
DG03079 Berotralstat
D11673 Berotralstat
DG01913 ABCG2 substrate
DG03079 Berotralstat
D11673 Berotralstat
Target-based classification of drugs [BR:br08310]
Peptidases and inhibitors
Serine peptidases
Chymotrypsin family
KLKB1
D11673 Berotralstat (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D11673
Drug transporters
D11673
Drug groups [BR:br08330]
Metabolizing enzyme inhibitor
DG01645 CYP2D6 inhibitor
DG03079 Berotralstat
DG02852 CYP3A/CYP3A4 inhibitor
DG01522 CYP3A4 inhibitor
DG03079 Berotralstat
Transporter substrate
DG01665 ABCB1 substrate
DG03079 Berotralstat
DG01913 ABCG2 substrate
DG03079 Berotralstat
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 41
1 C8x C 16.0300 -17.3600
2 C8y C 15.1900 -18.4800
3 N5x N 15.9600 -19.6000
4 N4y N 17.3600 -19.2500
5 C8y C 17.3600 -17.8500
6 C5a C 18.5500 -17.1500
7 N1b N 19.7400 -17.8500
8 O5a O 18.5500 -15.7500
9 C8y C 20.9300 -17.1500
10 C8x C 22.1200 -17.8500
11 C8y C 23.3800 -17.1500
12 C8x C 23.3800 -15.7500
13 C8x C 22.1900 -15.0500
14 C8y C 20.9300 -15.7500
15 X F 19.7400 -15.0500
16 C1c C 24.5700 -17.8500
17 C8y C 25.7600 -17.1500
18 C8x C 26.9500 -17.8500
19 C8x C 28.2100 -17.1500
20 C8x C 28.2100 -15.7500
21 C8y C 27.0200 -15.0500
22 C8x C 25.7600 -15.7500
23 C3b C 27.0200 -13.6500
24 N3a N 27.0200 -12.2500
25 N1b N 24.5700 -19.2500
26 C1b C 25.7600 -19.9500
27 C8y C 18.5500 -19.9500
28 C8x C 18.5500 -21.3500
29 C8x C 19.8100 -22.0500
30 C8x C 21.0000 -21.3500
31 C8y C 21.0000 -19.9500
32 C8x C 19.8100 -19.2500
33 C1b C 22.1900 -19.2500
34 N1a N 23.3800 -19.9500
35 C1y C 26.9500 -19.2500
36 C1x C 28.3500 -19.2500
37 C1x C 27.6500 -18.0600
38 C1d C 13.7900 -18.4800
39 X F 12.3900 -18.4800
40 X F 13.7900 -17.0800
41 X F 13.7900 -19.8800
BOND 45
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 1 5 2
6 6 7 1
7 6 5 1
8 6 8 2
9 7 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 2
15 9 14 1
16 14 15 1
17 11 16 1
18 16 17 1
19 17 18 2
20 18 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 17 22 1
25 21 23 1
26 23 24 3
27 16 25 1 #Up
28 25 26 1
29 4 27 1
30 27 28 2
31 28 29 1
32 29 30 2
33 30 31 1
34 31 32 2
35 27 32 1
36 31 33 1
37 33 34 1
38 26 35 1
39 35 36 1
40 36 37 1
41 37 35 1
42 2 38 1
43 38 39 1
44 38 40 1
45 38 41 1
|
|---|