Entry |
|
Name |
Abefolastat tesaroxetan (USAN/INN) |
Formula |
C100H150N20O24
|
Exact mass |
2015.1132
|
Mol weight |
2016.38
|
Structure |

|
Efficacy |
Antineoplastic, Diagnostic aid |
Comment |
Treatment of PSMA (prostate-specific membrane antigen) targeting chelator for diagnosis and treatment of prostate cancer
|
Target |
|
Pathway |
hsa04981 | Folate transport and metabolism |
|
Brite |
Target-based classification of drugs [BR:br08310]
Peptidases and inhibitors
Metallo peptidases
Family M28
FOLH1 (PSMA)
D13129 Abefolastat tesaroxetan (USAN/INN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 144
1 C1x C 7.7502 -24.6623
2 C1x C 8.9289 -26.7423
3 N1x N 10.1769 -26.0490
4 N1x N 8.9289 -23.9689
5 C1x C 11.3556 -26.7423
6 C1x C 12.5343 -26.0490
7 N1x N 12.5343 -24.6623
8 C1x C 13.7822 -23.9689
9 C1z C 13.7822 -22.5823
10 C1x C 12.5343 -21.8889
11 C1x C 8.9289 -22.5823
12 N1x N 11.3556 -22.5823
13 C1x C 10.1076 -21.8889
14 C1x C 13.0195 -20.8489
15 N1x N 11.3556 -20.9876
16 C1x C 9.6916 -20.2942
17 C1x C 8.3049 -21.0569
18 N1x N 8.0275 -22.6516
19 C1x C 6.8488 -24.0383
20 C1z C 7.7502 -26.0490
21 N1b N 6.5715 -26.7423
22 C5a C 6.5715 -28.1290
23 O5a O 5.3928 -28.8224
24 C1b C 7.7502 -28.8224
25 C1b C 7.7502 -30.2091
26 C1b C 8.9982 -30.9024
27 C5a C 8.9982 -32.2891
28 O5a O 7.8195 -32.9825
29 N1b N 10.1769 -32.9825
30 C1c C 11.3556 -32.2891
31 C5a C 12.5343 -32.9825
32 C1b C 11.3556 -30.9024
33 C8y C 12.5343 -30.2091
34 C8x C 13.7129 -30.9024
35 C8x C 14.9609 -30.2091
36 C8x C 14.9609 -28.8224
37 C8x C 13.7822 -28.1290
38 C8x C 12.5343 -28.8224
39 N1b N 13.7129 -32.2891
40 C1c C 14.8916 -32.9825
41 O5a O 12.5343 -34.3692
42 C5a C 16.0703 -32.2891
43 N1b N 17.2489 -32.9825
44 O5a O 16.0703 -30.9024
45 C1b C 14.8916 -34.3692
46 C8y C 16.0703 -35.0625
47 C8x C 16.0703 -36.4492
48 C8x C 17.3183 -37.1425
49 C8x C 18.4970 -36.4492
50 C8x C 18.4970 -35.0625
51 C8x C 17.3183 -34.3692
52 C1b C 18.4276 -32.2891
53 C1b C 19.6063 -32.9825
54 C1b C 20.7850 -32.2891
55 C1b C 21.9637 -32.9825
56 C1b C 23.1424 -32.2891
57 C1b C 24.3211 -32.9825
58 C1b C 25.4998 -32.2891
59 C5a C 26.6785 -32.9825
60 N1b N 27.8572 -32.2891
61 O5a O 26.6785 -34.3692
62 C1b C 29.0359 -32.9825
63 C1b C 30.2145 -32.2891
64 C1b C 31.3932 -32.9825
65 C1b C 32.5719 -32.2891
66 C1c C 33.7506 -32.9825
67 N1b N 34.9293 -32.2891
68 C5a C 36.1080 -32.9825
69 N1b N 37.2867 -32.2891
70 O5a O 36.1080 -34.3692
71 C1c C 38.4653 -32.9825
72 C1b C 39.6440 -32.2891
73 C1b C 40.8227 -32.9825
74 C6a C 33.7506 -34.3692
75 O6a O 34.9293 -35.0625
76 O6a O 32.5719 -35.0625
77 C6a C 38.4653 -34.3692
78 O6a O 39.6440 -35.0625
79 O6a O 37.2867 -35.0625
80 C6a C 42.0013 -32.2891
81 O6a O 43.1800 -32.9825
82 O6a O 42.0013 -30.9024
83 N1b N 14.9609 -21.8889
84 C5a C 16.1396 -22.5823
85 C1b C 17.3183 -21.8889
86 O5a O 16.1396 -23.9689
87 C1b C 18.4970 -22.5823
88 C1b C 19.6757 -21.8889
89 C5a C 20.8544 -22.5823
90 N1b N 22.0330 -21.8889
91 O5a O 20.8544 -23.9689
92 C1c C 23.2117 -22.5823
93 C5a C 24.3904 -21.8889
94 N1b N 25.5691 -22.5823
95 O5a O 24.3904 -20.5022
96 C1c C 26.7478 -21.8889
97 C5a C 27.9265 -22.5823
98 C1b C 23.2117 -23.9689
99 C8y C 24.3904 -24.6623
100 C8x C 24.3904 -26.0490
101 C8x C 25.6384 -26.7423
102 C8x C 26.8171 -26.0490
103 C8x C 26.8171 -24.6623
104 C8x C 25.6384 -23.9689
105 C1b C 26.7478 -20.5022
106 C8y C 27.9265 -19.8089
107 C8x C 29.1052 -20.5022
108 C8x C 30.3532 -19.8089
109 C8x C 30.3532 -18.4222
110 C8x C 29.1745 -17.7288
111 C8x C 27.9265 -18.4222
112 N1b N 29.1052 -21.8889
113 O5a O 27.9265 -23.9689
114 C1b C 30.2839 -22.5823
115 C1b C 31.5319 -21.8889
116 C1b C 32.7106 -22.5823
117 C1b C 33.8893 -21.8889
118 C1b C 35.0680 -22.5823
119 C1b C 36.2467 -21.8889
120 C1b C 37.4947 -22.5823
121 C5a C 38.6733 -21.8889
122 N1b N 39.8520 -22.5823
123 O5a O 38.6733 -20.5022
124 C1b C 41.0307 -21.8889
125 C1b C 42.2093 -22.5823
126 C1b C 43.4574 -21.8889
127 C1b C 44.6361 -22.5823
128 C1c C 45.8148 -21.8889
129 N1b N 46.9934 -22.5823
130 C5a C 48.1721 -21.8889
131 N1b N 49.4202 -22.5823
132 O5a O 48.1721 -20.5022
133 C1c C 50.5989 -21.8889
134 C1b C 51.7775 -22.5823
135 C1b C 52.9562 -21.8889
136 C6a C 45.8148 -20.5022
137 O6a O 46.9934 -19.8089
138 O6a O 44.6361 -19.8089
139 C6a C 50.5989 -20.5022
140 O6a O 51.7775 -19.8089
141 O6a O 49.4202 -19.8089
142 C6a C 54.1349 -22.5823
143 O6a O 55.3829 -21.8889
144 O6a O 54.1349 -24.0383
BOND 149
1 2 3 1
2 1 4 1
3 3 5 1
4 5 6 1
5 6 7 1
6 7 8 1
7 8 9 1
8 9 10 1
9 11 4 1
10 12 13 1
11 11 13 1
12 10 12 1
13 9 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 2 20 1
20 1 20 1
21 20 19 1
22 21 20 1
23 21 22 1
24 22 23 2
25 22 24 1
26 24 25 1
27 25 26 1
28 26 27 1
29 27 28 2
30 27 29 1
31 29 30 1
32 30 31 1
33 30 32 1 #Down
34 32 33 1
35 33 34 2
36 34 35 1
37 35 36 2
38 36 37 1
39 37 38 2
40 33 38 1
41 31 39 1
42 39 40 1
43 31 41 2
44 40 42 1
45 42 43 1
46 42 44 2
47 40 45 1 #Up
48 45 46 1
49 46 47 2
50 47 48 1
51 48 49 2
52 49 50 1
53 50 51 2
54 46 51 1
55 43 52 1
56 52 53 1
57 53 54 1
58 54 55 1
59 55 56 1
60 56 57 1
61 57 58 1
62 58 59 1
63 59 60 1
64 59 61 2
65 60 62 1
66 62 63 1
67 63 64 1
68 64 65 1
69 65 66 1
70 66 67 1
71 67 68 1
72 68 69 1
73 68 70 2
74 69 71 1
75 71 72 1
76 72 73 1
77 66 74 1 #Down
78 74 75 1
79 74 76 2
80 71 77 1 #Up
81 77 78 2
82 77 79 1
83 73 80 1
84 80 81 1
85 80 82 2
86 83 84 1
87 83 9 1
88 84 85 1
89 84 86 2
90 85 87 1
91 87 88 1
92 88 89 1
93 89 90 1
94 89 91 2
95 90 92 1
96 92 93 1
97 93 94 1
98 93 95 2
99 94 96 1
100 96 97 1
101 92 98 1 #Up
102 98 99 1
103 99 100 2
104 100 101 1
105 101 102 2
106 102 103 1
107 103 104 2
108 99 104 1
109 96 105 1 #Down
110 105 106 1
111 106 107 2
112 107 108 1
113 108 109 2
114 109 110 1
115 110 111 2
116 106 111 1
117 97 112 1
118 97 113 2
119 114 115 1
120 115 116 1
121 116 117 1
122 117 118 1
123 118 119 1
124 119 120 1
125 120 121 1
126 121 122 1
127 121 123 2
128 122 124 1
129 124 125 1
130 125 126 1
131 126 127 1
132 127 128 1
133 128 129 1
134 129 130 1
135 130 131 1
136 130 132 2
137 131 133 1
138 133 134 1
139 134 135 1
140 128 136 1 #Up
141 136 137 1
142 136 138 2
143 133 139 1 #Down
144 139 140 2
145 139 141 1
146 135 142 1
147 142 143 1
148 142 144 2
149 114 112 1
|