Entry |
|
Name |
Urcosimod (USAN) |
Formula |
C101H152N14O27
|
Exact mass |
1993.0951
|
Mol weight |
1994.36
|
Structure |

|
Efficacy |
Analgesic (ophtalmic), Anti-inflammatory (ophthalmic) |
Comment |
Treatment of dry eye and neuropathic corneal pain
|
Target |
|
Brite |
Target-based classification of drugs [BR:br08310]
Cytokines and receptors
Cytokine receptors
Chemokine receptors
CMKLR1 (ChemR23)
D13113 Urcosimod (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 142
1 C1c C 12.8800 -25.4800
2 N1b N 14.1400 -26.1800
3 C6a C 11.6900 -26.1800
4 C5a C 15.3300 -25.4800
5 C1y C 16.5200 -26.1800
6 O6a O 10.5000 -25.4800
7 O6a O 11.6900 -27.6500
8 C1x C 15.8200 -27.5100
9 C8y C 16.5200 -28.7000
10 C8y C 17.9200 -28.7000
11 C1x C 18.6200 -27.4400
12 N1y N 17.9200 -26.1800
13 C5a C 19.1100 -25.4800
14 C1c C 20.3000 -26.1800
15 N1b N 21.4900 -25.4800
16 C5a C 22.7500 -26.1800
17 C1c C 23.9400 -25.4800
18 C8x C 15.8200 -29.8900
19 C8x C 16.5200 -31.1500
20 C8x C 17.9200 -31.1500
21 C8x C 18.6200 -29.8900
22 O5a O 19.1100 -24.0800
23 O5a O 15.3300 -24.0800
24 C1b C 12.8800 -24.0800
25 O1a O 14.1400 -23.3800
26 C1a C 20.3000 -27.6500
27 O5a O 22.7500 -27.6500
28 N1b N 25.1300 -26.1800
29 C1b C 23.9400 -24.0800
30 C5a C 26.3200 -25.4800
31 C1c C 27.5100 -26.1800
32 O5a O 26.3200 -24.0800
33 C8y C 22.7500 -23.3800
34 C8x C 22.7500 -21.9800
35 C8x C 21.4900 -21.2800
36 C8x C 20.3000 -21.9800
37 C8x C 20.3000 -23.3800
38 C8x C 21.4900 -24.0800
39 N1b N 28.7000 -25.4800
40 C5a C 29.9600 -26.1800
41 C1b C 27.5100 -27.6500
42 C1b C 26.2500 -28.2800
43 C5a C 26.2500 -29.6800
44 O5a O 25.0600 -30.3800
45 N1a N 27.4400 -30.3800
46 C1c C 31.1500 -25.4100
47 O5a O 29.9600 -27.6500
48 N1b N 32.4100 -26.1100
49 C1b C 31.1500 -24.0100
50 O1a O 29.9600 -23.3100
51 C5a C 33.6000 -25.4100
52 C1y C 34.7900 -26.1100
53 O5a O 33.6000 -24.0100
54 C1x C 35.2100 -27.5800
55 C1x C 36.6100 -27.5800
56 C1x C 37.1000 -26.2500
57 N1y N 35.9800 -25.3400
58 C5a C 35.9800 -23.9400
59 C1c C 37.2400 -23.2400
60 O5a O 34.7900 -23.2400
61 C1b C 38.4300 -23.9400
62 N1b N 37.2400 -21.8400
63 C1c C 39.6200 -23.2400
64 C1a C 40.8100 -23.9400
65 C1a C 39.6200 -21.8400
66 C5a C 35.9800 -21.1400
67 C1c C 35.9800 -19.6700
68 O5a O 34.7200 -21.8400
69 N1b N 37.1700 -18.9700
70 C1b C 34.7900 -19.0400
71 C8y C 33.5300 -19.7400
72 C8x C 32.3400 -19.0400
73 C8x C 31.1500 -19.7400
74 C8x C 31.1500 -21.1400
75 C8x C 32.3400 -21.8400
76 C8x C 33.5300 -21.1400
77 C5a C 38.4300 -19.6700
78 C1c C 39.6200 -19.0400
79 O5a O 38.4300 -21.1400
80 N1b N 40.8100 -19.7400
81 C5a C 42.0000 -19.0400
82 C1b C 43.1900 -19.7400
83 O5a O 42.0000 -17.6400
84 N1b N 44.3800 -19.0400
85 C5a C 44.3800 -17.6400
86 O5a O 43.1900 -16.8700
87 C1b C 39.6514 -17.6404
88 C8y C 38.4320 -16.8992
89 C8x C 38.4643 -15.4704
90 C8x C 37.2679 -14.7432
91 C8y C 35.9700 -15.4157
92 C8x C 36.0078 -16.8445
93 C8x C 37.2041 -17.5717
94 O1a O 34.7650 -14.7045
95 C1b C 45.6098 -16.9710
96 N1b N 45.6098 -15.5710
97 C5a C 44.4074 -14.8762
98 O5a O 43.1594 -15.5956
99 C1b C 44.4075 -13.5103
100 C1b C 43.1745 -12.7982
101 O2a O 43.1747 -11.4101
102 C1b C 41.9739 -10.7164
103 C1b C 40.7838 -11.4034
104 O2a O 39.5940 -10.7161
105 C1b C 38.4037 -11.4032
106 C1b C 37.2141 -10.7161
107 O2a O 36.0237 -11.4032
108 C1b C 34.8341 -10.7161
109 C1b C 33.6437 -11.4032
110 O2a O 32.4541 -10.7161
111 C1b C 31.2637 -11.4032
112 C1b C 30.0741 -10.7161
113 O2a O 28.8837 -11.4032
114 C1b C 27.6941 -10.7161
115 C1b C 26.5037 -11.4032
116 O2a O 25.3141 -10.7161
117 C1b C 24.1237 -11.4032
118 C1b C 22.9341 -10.7161
119 O2a O 21.7437 -11.4032
120 C1b C 20.5541 -10.7161
121 C1b C 19.3637 -11.4033
122 O2a O 18.1740 -10.7162
123 C1b C 16.9838 -11.4034
124 C1b C 15.7940 -10.7162
125 N1b N 15.7940 -9.3162
126 C5a C 17.0285 -8.6033
127 C1b C 18.2299 -9.2969
128 O5a O 17.0284 -7.2101
129 C1b C 19.4142 -8.6131
130 C1b C 20.6071 -9.3019
131 C1b C 21.7956 -8.6156
132 C1b C 22.9864 -9.3031
133 C1b C 24.1760 -8.6162
134 C1b C 25.3662 -9.3035
135 C1b C 26.5561 -8.6164
136 C1b C 27.7461 -9.3036
137 C1b C 28.9361 -8.6165
138 C1b C 30.1261 -9.3036
139 C1b C 31.3161 -8.6165
140 C1b C 32.5061 -9.3036
141 C1b C 33.6961 -8.6165
142 C1a C 34.8861 -9.3036
BOND 147
1 1 2 1
2 1 3 1
3 2 4 1
4 5 4 1 #Up
5 3 6 1
6 3 7 2
7 5 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 5 12 1
13 13 14 1
14 13 12 1
15 14 15 1
16 15 16 1
17 16 17 1
18 9 18 2
19 18 19 1
20 19 20 2
21 20 21 1
22 10 21 2
23 13 22 2
24 4 23 2
25 1 24 1 #Down
26 24 25 1
27 14 26 1 #Down
28 16 27 2
29 17 28 1
30 17 29 1 #Down
31 28 30 1
32 30 31 1
33 30 32 2
34 29 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 1 #Up
44 41 42 1
45 42 43 1
46 43 44 2
47 43 45 1
48 40 46 1
49 40 47 2
50 46 48 1
51 46 49 1 #Up
52 49 50 1
53 48 51 1
54 52 51 1 #Up
55 51 53 2
56 52 54 1
57 54 55 1
58 55 56 1
59 56 57 1
60 52 57 1
61 57 58 1
62 58 59 1
63 58 60 2
64 59 61 1 #Up
65 59 62 1
66 61 63 1
67 63 64 1
68 63 65 1
69 62 66 1
70 66 67 1
71 66 68 2
72 67 69 1
73 67 70 1 #Down
74 70 71 1
75 71 72 2
76 72 73 1
77 73 74 2
78 74 75 1
79 75 76 2
80 71 76 1
81 69 77 1
82 77 78 1
83 77 79 2
84 78 80 1
85 80 81 1
86 81 82 1
87 81 83 2
88 82 84 1
89 84 85 1
90 85 86 2
91 78 87 1 #Up
92 87 88 1
93 88 89 2
94 89 90 1
95 90 91 2
96 91 92 1
97 92 93 2
98 88 93 1
99 91 94 1
100 85 95 1
101 95 96 1
102 96 97 1
103 97 98 2
104 97 99 1
105 99 100 1
106 100 101 1
107 101 102 1
108 102 103 1
109 103 104 1
110 104 105 1
111 105 106 1
112 106 107 1
113 107 108 1
114 108 109 1
115 109 110 1
116 110 111 1
117 111 112 1
118 112 113 1
119 113 114 1
120 114 115 1
121 115 116 1
122 116 117 1
123 117 118 1
124 118 119 1
125 119 120 1
126 120 121 1
127 121 122 1
128 122 123 1
129 123 124 1
130 124 125 1
131 125 126 1
132 126 127 1
133 126 128 2
134 127 129 1
135 129 130 1
136 130 131 1
137 131 132 1
138 132 133 1
139 133 134 1
140 134 135 1
141 135 136 1
142 136 137 1
143 137 138 1
144 138 139 1
145 139 140 1
146 140 141 1
147 141 142 1
|