| Entry |
|
|---|
| Name |
Etrumadenant (USAN/INN) |
|---|
| Formula |
C23H22N8O
|
|---|
| Exact mass |
426.1917
|
|---|
| Mol weight |
426.47
|
|---|
| Structure |
|
|---|
| Efficacy |
Antineoplastic, Adenosine A2 receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA2
D12369 Etrumadenant (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 32
1 N5x N 17.7800 -17.0100
2 C8y C 17.7800 -15.6100
3 C8x C 16.5200 -14.9100
4 C8y C 15.3300 -15.6100
5 N5x N 15.3300 -17.0100
6 C8y C 16.5200 -17.7100
7 C8y C 14.1400 -14.9100
8 C8x C 14.1400 -13.5100
9 C8x C 12.8800 -12.8100
10 C8x C 11.6900 -13.5100
11 C8y C 11.6900 -14.9100
12 C8y C 12.8800 -15.6100
13 C1a C 12.8800 -17.0100
14 C3b C 10.4300 -15.6100
15 N3a N 9.2400 -16.3100
16 N1a N 16.5200 -19.1100
17 C8y C 18.9700 -14.9100
18 C8x C 20.2300 -15.4700
19 N4y N 21.1400 -14.4200
20 N5x N 20.4400 -13.2300
21 N5x N 19.1100 -13.5100
22 C1b C 22.6100 -14.5600
23 C8y C 23.1700 -15.9600
24 C8x C 22.4700 -17.0800
25 C8x C 23.1700 -18.3400
26 C8x C 24.5700 -18.3400
27 C8y C 25.2700 -17.1500
28 N5x N 24.5700 -15.8900
29 C1d C 26.6700 -17.1500
30 O1a O 28.0700 -17.1500
31 C1a C 26.6700 -18.5500
32 C1a C 26.6700 -15.7500
BOND 35
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 7 12 1
14 12 13 1
15 11 14 1
16 14 15 3
17 6 16 1
18 2 17 1
19 17 18 2
20 18 19 1
21 19 20 1
22 20 21 2
23 17 21 1
24 19 22 1
25 22 23 1
26 23 24 2
27 24 25 1
28 25 26 2
29 26 27 1
30 27 28 2
31 23 28 1
32 27 29 1
33 29 30 1
34 29 31 1
35 29 32 1
|
|---|
