| Entry |
|
|---|
| Name |
Inupadenant (USAN) |
|---|
| Formula |
C25H26F2N8O4S2
|
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| Exact mass |
604.1487
|
|---|
| Mol weight |
604.66
|
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| Structure |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Adenosine A2A receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA2A
D11978 Inupadenant (USAN)
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 41
1 C1x C 19.0400 -18.0600
2 N1y N 19.0400 -19.4600
3 C1x C 20.2300 -20.1600
4 C1x C 21.4900 -19.4600
5 N1y N 21.4900 -18.0600
6 C1x C 20.2300 -17.3600
7 C8y C 22.6800 -17.3600
8 C8y C 23.8700 -18.0600
9 C8x C 25.0600 -17.3600
10 C8y C 25.0600 -15.9600
11 C8y C 23.9400 -15.2600
12 C8x C 22.6800 -15.9600
13 C1b C 17.8500 -20.1600
14 C1b C 16.6600 -19.4600
15 N4y N 15.4700 -20.1600
16 C8y C 11.9700 -21.0700
17 C8y C 13.3700 -21.0700
18 C8y C 14.0700 -19.8800
19 N5x N 13.3700 -18.6200
20 C8y C 11.9700 -18.6200
21 N4y N 11.2700 -19.8800
22 S2x S 14.2800 -22.1200
23 C8y C 15.6100 -21.5600
24 N5x N 9.8700 -20.1600
25 C8y C 9.7300 -21.5600
26 N5x N 11.0600 -22.1200
27 C8y C 8.5400 -22.2600
28 O2x O 7.2800 -21.7000
29 C8x C 6.3000 -22.7500
30 C8x C 7.0000 -23.9400
31 C8x C 8.4000 -23.6600
32 N1a N 11.2700 -17.4300
33 O5x O 16.8000 -22.2600
34 X F 26.2500 -15.2600
35 X F 23.8700 -19.4600
36 O2a O 24.0100 -13.8600
37 C1b C 25.2000 -13.1600
38 C1b C 26.3900 -13.8600
39 S4a S 27.6500 -13.2300
40 C1a C 28.8400 -13.9300
41 O3c O 27.6500 -11.8300
BOND 46
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 5 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 7 12 2
14 2 13 1
15 13 14 1
16 14 15 1
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 2
21 20 21 1
22 16 21 1
23 17 22 1
24 22 23 1
25 23 15 1
26 18 15 1
27 21 24 1
28 24 25 2
29 25 26 1
30 16 26 2
31 25 27 1
32 27 28 1
33 28 29 1
34 29 30 2
35 30 31 1
36 27 31 2
37 20 32 1
38 23 33 2
39 10 34 1
40 8 35 1
41 11 36 1
42 36 37 1
43 37 38 1
44 38 39 1
45 39 40 1
46 39 41 2
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