Entry |
|
Name |
Pafolacianine (USAN/INN) |
Formula |
C61H67N9O17S4
|
Exact mass |
1325.3538
|
Mol weight |
1326.4948
|
Structure |
|
Remark |
Product (DG03206): | D12250<US> |
|
Efficacy |
Diagnostic aid (ovarian cancer) |
Comment |
Intraoperative imaging and detection of folate receptor positive malignant lesions
|
Target |
|
Pathway |
|
Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
V VARIOUS
V04 DIAGNOSTIC AGENTS
V04C OTHER DIAGNOSTIC AGENTS
V04CX Other diagnostic agents
V04CX10 Pafolacianine
D12249 Pafolacianine (USAN/INN)
Target-based classification of drugs [BR:br08310]
Transporters
Other transporters
Others
FOLR
D12249 Pafolacianine (USAN/INN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 91
1 C2y C 16.3100 -16.3800
2 C1x C 16.3100 -17.7800
3 C1x C 17.5000 -18.4800
4 C1x C 18.7600 -17.7800
5 C2y C 18.7600 -16.3800
6 C2y C 17.5000 -15.6800
7 C2b C 19.9500 -15.6800
8 C2b C 21.1400 -16.3800
9 C2b C 15.1200 -15.6800
10 C2b C 13.9300 -16.3800
11 C2y C 12.7400 -15.6800
12 N2y N 11.5500 -16.3800 #+
13 C1b C 11.5500 -17.7800
14 C8y C 10.8500 -14.4900
15 C8y C 10.5000 -15.8200
16 C1z C 12.2500 -14.4200
17 C1b C 10.3600 -18.4800
18 C1b C 9.1700 -17.7800
19 C1b C 7.9800 -18.4800
20 S4a S 6.7900 -17.7800
21 O1d O 5.5300 -17.0800
22 O1d O 7.4900 -16.5900
23 O1d O 6.0900 -18.9700
24 C8x C 9.8700 -13.5100
25 C8y C 8.4700 -13.8600
26 C8x C 8.1200 -15.1900
27 C8x C 9.1700 -16.1700
28 S4a S 7.4900 -12.8800
29 O1d O 6.5100 -11.9000
30 O1d O 6.5100 -13.8600
31 O1d O 8.4700 -11.9000
32 C1a C 13.0200 -13.2300
33 C1a C 11.5500 -13.2300
34 C2y C 22.3300 -15.6800
35 N1y N 23.5200 -16.3800
36 C1z C 22.5400 -14.3500
37 C8y C 24.5700 -15.4000
38 C8y C 23.9400 -14.1400
39 C1b C 23.5200 -17.7800
40 C1b C 24.7324 -18.4800
41 C1b C 25.9279 -17.7896
42 C1b C 27.1153 -18.4751
43 S4a S 28.3065 -17.7871
44 O1d O 29.5189 -17.0871
45 O1d O 27.6065 -16.5747
46 O1d O 29.0065 -18.9995
47 C8x C 25.9675 -15.4839
48 C8x C 26.7389 -14.3156
49 C8y C 26.1089 -13.0556
50 C8x C 24.7114 -12.9717
51 C1a C 21.5539 -13.3562
52 C1a C 21.2078 -14.7804
53 S4a S 26.8650 -11.9110
54 O1d O 27.5650 -10.6986
55 O1d O 25.6526 -11.2110
56 O1d O 28.0775 -12.6110
57 O2a O 17.4828 -14.2801
58 C8y C 17.4828 -12.8801
59 C8x C 18.7081 -12.1725
60 C8x C 18.7080 -10.7725
61 C8y C 17.4955 -10.0726
62 C8x C 16.2702 -10.7802
63 C8x C 16.2703 -12.1802
64 C1b C 17.4955 -8.6800
65 C1c C 16.2864 -7.9820
66 C6a C 15.0927 -8.6715
67 N1b N 16.2862 -6.5802
68 C5a C 15.0916 -5.8905
69 C8y C 13.9050 -6.5756
70 O5a O 15.0913 -4.4803
71 C8x C 12.7133 -5.8875
72 C8x C 11.5008 -6.5875
73 C8y C 11.5008 -7.9875
74 C8x C 12.6925 -8.6756
75 C8x C 13.9050 -7.9756
76 N1b N 10.2761 -8.6946
77 C1b C 9.0679 -7.9971
78 C8y C 7.8870 -8.6790
79 N5x N 6.6923 -7.9892
80 C8y C 5.4798 -8.6891
81 C8y C 5.4798 -10.0891
82 N5x N 6.6744 -10.7789
83 C8x C 7.8869 -10.0790
84 C8y C 4.2674 -7.9891
85 N4x N 3.0550 -8.6890
86 C8y C 3.0549 -10.0890
87 N5x N 4.2673 -10.7891
88 O5x O 4.2675 -6.5800
89 N1a N 1.8652 -10.7759
90 O6a O 13.8802 -9.3715 #-
91 O6a O 15.8030 -9.9021
BOND 99
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 5 7 2
8 7 8 1
9 1 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 14 15 1
15 15 12 1
16 11 16 1
17 14 16 1
18 13 17 1
19 17 18 1
20 18 19 1
21 19 20 1
22 20 21 1
23 20 22 2
24 20 23 2
25 14 24 2
26 24 25 1
27 25 26 2
28 26 27 1
29 15 27 2
30 25 28 1
31 28 29 1
32 28 30 2
33 28 31 2
34 16 32 1
35 16 33 1
36 8 34 2
37 34 35 1
38 36 34 1
39 35 37 1
40 37 38 1
41 36 38 1
42 35 39 1
43 39 40 1
44 40 41 1
45 41 42 1
46 42 43 1
47 43 44 1
48 43 45 2
49 43 46 2
50 37 47 2
51 47 48 1
52 48 49 2
53 49 50 1
54 38 50 2
55 36 51 1
56 36 52 1
57 49 53 1
58 53 54 1
59 53 55 2
60 53 56 2
61 6 57 1
62 57 58 1
63 58 59 2
64 59 60 1
65 60 61 2
66 61 62 1
67 62 63 2
68 58 63 1
69 61 64 1
70 64 65 1
71 65 66 1 #Up
72 65 67 1
73 67 68 1
74 68 69 1
75 68 70 2
76 69 71 2
77 71 72 1
78 72 73 2
79 73 74 1
80 74 75 2
81 69 75 1
82 73 76 1
83 76 77 1
84 77 78 1
85 78 79 2
86 79 80 1
87 80 81 2
88 81 82 1
89 82 83 2
90 78 83 1
91 80 84 1
92 84 85 1
93 85 86 1
94 86 87 2
95 81 87 1
96 84 88 2
97 86 89 1
98 66 90 1
99 66 91 2
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