| Entry |
|
|---|
| Name |
Crenigacestat (USAN/INN) |
|---|
| Formula |
C22H23F3N4O4
|
|---|
| Exact mass |
464.1671
|
|---|
| Mol weight |
464.44
|
|---|
| Structure |
|
|---|
| Efficacy |
Antineoplastic |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Aspartic peptidases
PSEN1/PSENEN/NCSTN/APH1A
D11151 Crenigacestat (USAN/INN)
Not elsewhere classified
Signaling molecules
Notch signaling
NOTCH1
D11151 Crenigacestat (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 C1y C 51.1700 -18.6900
2 C5x C 52.3600 -19.3200
3 N1y N 53.6900 -18.7600
4 C8y C 53.9700 -17.3600
5 C8y C 50.8200 -17.2900
6 C8y C 53.1300 -16.2400
7 C8y C 51.7300 -16.2400
8 N5x N 55.3700 -17.2200
9 C8x C 55.9300 -15.8900
10 C8x C 55.0900 -14.7700
11 C8x C 53.6900 -14.9800
12 C8x C 51.2400 -14.9100
13 C8x C 49.9100 -14.6300
14 C8x C 49.0000 -15.6800
15 C8x C 49.4200 -17.0100
16 O5x O 52.3600 -20.7200
17 C1b C 54.8800 -19.4600
18 C1b C 56.0700 -18.7600
19 O1a O 57.2600 -19.4600
20 C5a C 48.7900 -18.6900
21 N1b N 49.9800 -19.3900
22 C1c C 47.6000 -19.3900
23 O5a O 48.7900 -17.2900
24 N1b N 46.4100 -18.6900
25 C5a C 45.2200 -19.3900
26 C1b C 44.0300 -18.6900
27 O5a O 45.2200 -20.7900
28 C1b C 42.8400 -19.3900
29 C1d C 41.6500 -18.6900
30 C1a C 47.6000 -20.7900
31 X F 40.4376 -17.9900
32 X F 42.3500 -17.4776
33 X F 40.9500 -19.9024
BOND 35
1 3 4 1
2 1 5 1
3 4 6 1
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 1
8 4 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 6 11 2
13 7 12 2
14 12 13 1
15 13 14 2
16 14 15 1
17 5 15 2
18 2 16 2
19 3 17 1
20 17 18 1
21 18 19 1
22 20 21 1
23 1 21 1 #Up
24 20 22 1
25 20 23 2
26 22 24 1
27 24 25 1
28 25 26 1
29 25 27 2
30 26 28 1
31 28 29 1
32 22 30 1 #Down
33 29 31 1
34 29 32 1
35 29 33 1
|
|---|
