| Entry |
|
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| Name |
Nirogacestat (USAN/INN) |
|---|
| Formula |
C27H41F2N5O
|
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| Exact mass |
489.3279
|
|---|
| Mol weight |
489.6441
|
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| Structure |
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| Simcomp |
|
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| Class |
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| Remark |
| Product (DG03016): | D11453<US> |
|
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| Efficacy |
Antineoplastic, gamma-Secretase inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]; CYP2C19 [HSA: 1557], CYP2C9 [HSA: 1559], CYP2D6 [HSA: 1565]
|
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| Interaction |
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| Brite |
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG03016 Nirogacestat
D10960 Nirogacestat
DG01639 CYP2C19 substrate
DG03016 Nirogacestat
D10960 Nirogacestat
DG01644 CYP2D6 substrate
DG03016 Nirogacestat
D10960 Nirogacestat
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03016 Nirogacestat
D10960 Nirogacestat
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Aspartic peptidases
PSEN1/PSENEN/NCSTN/APH1A
D10960 Nirogacestat (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D10960
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01642 CYP2C9 substrate
DG03016 Nirogacestat
DG01639 CYP2C19 substrate
DG03016 Nirogacestat
DG01644 CYP2D6 substrate
DG03016 Nirogacestat
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG03016 Nirogacestat
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| Other DBs |
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| KCF data |
ATOM 35
1 C8y C 7.7000 -15.4000
2 C1x C 7.7000 -16.8000
3 C1x C 8.8900 -17.5000
4 C1y C 10.1500 -16.8000
5 C1x C 10.1500 -15.4000
6 C8y C 8.8900 -14.7000
7 C8y C 8.8900 -13.3000
8 C8x C 7.7000 -12.6000
9 C8y C 6.5100 -13.3000
10 C8x C 6.5100 -14.7000
11 N1b N 11.3400 -17.5000
12 C1c C 12.5300 -16.8000
13 C5a C 13.7200 -17.5000
14 N1b N 14.9800 -16.8000
15 C8y C 16.1700 -17.5000
16 C1b C 12.5300 -15.4000
17 C1b C 13.7900 -14.7000
18 C1a C 13.7900 -13.3000
19 O5a O 13.7200 -18.9000
20 N5x N 16.5900 -18.8300
21 C8x C 17.9900 -18.8300
22 N4y N 18.4100 -17.5000
23 C8x C 17.2900 -16.6600
24 C1d C 19.6224 -16.8000
25 C1b C 20.8349 -17.5000
26 N1b N 22.0473 -16.8000
27 C1b C 23.2597 -17.5000
28 C1d C 24.4722 -16.8000
29 C1a C 25.6846 -17.5000
30 C1a C 18.9224 -15.5876
31 C1a C 20.3224 -15.5876
32 C1a C 23.7722 -15.5876
33 C1a C 25.1722 -15.5876
34 X F 10.1053 -12.6049
35 X F 5.2947 -12.6049
BOND 37
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 6 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 1 10 1
12 4 11 1 #Up
13 11 12 1
14 12 13 1
15 13 14 1
16 14 15 1
17 12 16 1 #Up
18 16 17 1
19 17 18 1
20 13 19 2
21 20 21 2
22 21 22 1
23 22 23 1
24 23 15 2
25 15 20 1
26 22 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 24 30 1
33 24 31 1
34 28 32 1
35 28 33 1
36 7 34 1
37 9 35 1
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