| Entry |
|
|---|
| Name |
Patidegib hydrochloride (USAN);
Saridegib hydrochloride |
|---|
| Formula |
C29H48N2O3S. HCl
|
|---|
| Exact mass |
540.3152
|
|---|
| Mol weight |
541.229
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Antineoplastic
DG01566 Hedgehog signaling inhibitor
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Smoothened receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01566 Hedgehog signaling inhibitor
DG01274 Patidegib
D10325 Patidegib hydrochloride
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Frizzled / Smoothened family
Smoothened
SMO
D10325 Patidegib hydrochloride (USAN)
Drug groups [BR:br08330]
Antineoplastic
DG01566 Hedgehog signaling inhibitor
DG01274 Patidegib
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 36
1 C1x C 14.9800 -17.5700
2 C1y C 14.9800 -18.9700
3 C1x C 16.1700 -19.6700
4 C1y C 17.3600 -18.9700
5 C1z C 17.3600 -17.5700
6 C1x C 16.1700 -16.8700
7 C1x C 18.5500 -19.6700
8 C1x C 19.7400 -18.9700
9 C1y C 19.7400 -17.5700
10 C1y C 18.5500 -16.8700
11 C1x C 18.5500 -15.5400
12 C1y C 21.0000 -16.8700
13 C2y C 21.0000 -15.5400
14 C2y C 22.0500 -14.6300
15 C1x C 23.3800 -14.9800
16 C1z C 24.0100 -16.1700
17 C1x C 23.3800 -17.4300
18 C1x C 22.0500 -17.7100
19 C1a C 21.7700 -13.2300
20 C1y C 26.1100 -15.5400
21 C1y C 26.1100 -16.8700
22 N1x N 27.3000 -17.5700
23 C1x C 28.5600 -16.8700
24 C1y C 28.5600 -15.5400
25 C1x C 27.3000 -14.8400
26 O2x O 24.8500 -15.1200
27 C1y C 24.8500 -17.2900
28 N1b N 13.7900 -19.6000
29 S4a S 12.6000 -18.9700
30 C1a C 11.4100 -19.6000
31 O3c O 11.9000 -17.7800
32 O3c O 13.5800 -17.9900
33 C1a C 17.3600 -16.1700
34 C1a C 24.4300 -18.6200
35 C1a C 29.7500 -14.8400
36 X Cl 30.5900 -19.7400
BOND 40
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 5 10 1
11 9 10 1
12 11 10 1
13 9 12 1
14 12 13 1
15 11 13 1
16 15 16 1
17 16 17 1 #Up
18 14 15 1
19 12 18 1
20 13 14 2
21 17 18 1
22 14 19 1
23 20 21 1
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 20 25 1
29 20 26 1
30 26 16 1
31 21 27 1
32 27 16 1
33 2 28 1 #Down
34 28 29 1
35 29 30 1
36 29 31 2
37 29 32 2
38 5 33 1 #Up
39 27 34 1 #Up
40 24 35 1 #Down
|
|---|
