| Entry |
|
|---|
| Name |
Arfolitixorin (USAN/INN) |
|---|
| Formula |
C20H23N7O6
|
|---|
| Exact mass |
457.1710
|
|---|
| Mol weight |
457.44
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Neoadjuvant |
|---|
| Comment |
Treatment of advanced metastatic colorectal cancer and a s a rescue drug after high-dose methotrexate treatment
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Transferases (EC2)
Methyltransferases
TYMS
D11447 Arfolitixorin (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 N5x N 10.7198 -16.6752
2 C8y C 10.0892 -17.9364
3 N4x N 10.7198 -19.0574
4 C8y C 12.1911 -19.0574
5 C8y C 12.8217 -17.8663
6 C8y C 12.1211 -16.6752
7 N1x N 12.8918 -20.3186
8 C1x C 14.2931 -20.3186
9 C1y C 14.9236 -18.9874
10 N1y N 14.2230 -17.8663
11 C1x C 16.2549 -18.7772
12 N1y N 16.4650 -17.2358
13 C1x C 15.1338 -16.7453
14 O5x O 12.7517 -15.4141
15 N1a N 8.6879 -17.9363
16 C8y C 17.7262 -16.5351
17 C8x C 18.9173 -17.3058
18 C8x C 20.1084 -16.6052
19 C8y C 20.1084 -15.2039
20 C8x C 18.9173 -14.5033
21 C8x C 17.7262 -15.1338
22 C5a C 21.3695 -14.5033
23 N1b N 22.5606 -15.2740
24 O5a O 21.3695 -13.1020
25 C1c C 23.7517 -14.5733
26 C1b C 24.9428 -15.2740
27 C1b C 26.2040 -14.6434
28 C6a C 23.8218 -13.1720
29 O6a O 25.0129 -12.4714
30 O6a O 22.6307 -12.4714
31 C6a C 27.3250 -15.3440
32 O6a O 28.5861 -14.6434
33 O6a O 27.3250 -16.6752
BOND 36
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 10 13 1
16 6 14 2
17 2 15 1
18 12 16 1
19 16 17 2
20 17 18 1
21 18 19 2
22 19 20 1
23 20 21 2
24 16 21 1
25 19 22 1
26 22 23 1
27 22 24 2
28 23 25 1
29 25 26 1
30 26 27 1
31 25 28 1 #Down
32 28 29 1
33 28 30 2
34 27 31 1
35 31 32 1
36 31 33 2
|
|---|
