Entry |
|
Name |
Benzilonium bromide (USAN/INN); Benzilone bomide; Portyn (TN) |
Formula |
C22H28NO3. Br
|
Exact mass |
433.1253
|
Mol weight |
434.3666
|
Structure |
|
Simcomp |
|
Remark |
|
Efficacy |
Antispasmodic, Muscarinic acetylcholine receptor antagonist |
Comment |
Quaternary ammonium compound
|
Target |
CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133] |
Pathway |
hsa04020 | Calcium signaling pathway |
hsa04024 | cAMP signaling pathway |
hsa04080 | Neuroactive ligand-receptor interaction |
hsa04725 | Cholinergic synapse |
|
Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A03 DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AB Synthetic anticholinergics, quaternary ammonium compounds
A03AB01 Benzilone
D03088 Benzilonium bromide (USAN/INN)
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Acetylcholine (muscarinic)
CHRM
D03088 Benzilonium bromide (USAN/INN)
|
Other DBs |
|
KCF data |
ATOM 27
1 C1d C 36.9829 -12.8572
2 C7a C 35.8499 -13.4945
3 O7a O 34.6460 -12.8572
4 O6a O 35.8499 -14.9108
5 C1y C 33.3713 -13.5654
6 C1x C 32.2926 -12.7864
7 C1x C 32.9706 -14.9312
8 N2y N 31.1353 -13.5777 #+
9 C1x C 31.6091 -14.8916
10 C8y C 36.9829 -11.4409
11 C8x C 38.2094 -10.7327
12 C8x C 38.2094 -9.3164
13 C8x C 36.9829 -8.6082
14 C8x C 35.7564 -9.3164
15 C8x C 35.7564 -10.7327
16 O1a O 38.0678 -12.0074
17 C1b C 29.9087 -12.8696
18 C1b C 29.9087 -14.2858
19 C8y C 38.1953 -13.5572
20 C8x C 38.1949 -14.9798
21 C8x C 39.4072 -15.6801
22 C8x C 40.6198 -14.9805
23 C8x C 40.6202 -13.5579
24 C8x C 39.4080 -12.8575
25 C1a C 29.9086 -15.6799
26 C1a C 28.6778 -13.5804
27 X Br 31.0278 -16.1839 #-
BOND 28
1 1 2 1
2 2 3 1
3 2 4 2
4 3 5 1
5 5 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 8 9 1
10 1 10 1
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 2
15 14 15 1
16 10 15 2
17 1 16 1
18 8 17 1
19 8 18 1
20 1 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 22 23 1
25 23 24 2
26 19 24 1
27 18 25 1
28 17 26 1
|