Common name
[(8S)-1-methyl-1λ4-azabicyclo[2.2.2]octan-8-yl] 2-hydroxyacetate
IUPAC name
[(8S)-1-methyl-1λ4-azabicyclo[2.2.2]octan-8-yl] 2-hydroxyacetate
SMILES
C(O)C(=O)OC1C[N]2(CCC1CC2)C
Common name
[(8S)-1-methyl-1λ4-azabicyclo[2.2.2]octan-8-yl] 2-hydroxyacetate
IUPAC name
[(8S)-1-methyl-1λ4-azabicyclo[2.2.2]octan-8-yl] 2-hydroxyacetate
SMILES
C(O)C(=O)OC1C[N]2(CCC1CC2)C
INCHI
InChI=1S/C10H18NO3/c1-11-4-2-8(3-5-11)9(6-11)14-10(13)7-12/h8-9,12H,2-7H2,1H3/t9-/m1/s1
FORMULA
C10H18NO3
Common name
[(8S)-1-methyl-1λ4-azabicyclo[2.2.2]octan-8-yl] 2-hydroxyacetate
IUPAC name
[(8S)-1-methyl-1λ4-azabicyclo[2.2.2]octan-8-yl] 2-hydroxyacetate
Molecular weight
200.255
clogP
-2.175
clogS
-1.325
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00634 | Clidinium |
|
Anti-Arrhythmia Agents; Muscarinic Antagonists; Cholinergic Antagonists; Antispasmodics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; | For the treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uz8_ligand_2_9.mol2 | 1uz8 | 0.666667 | -6.07 | C1[C@@H](CC[C@H](O1)CO)NC(=O)C | 12 |
| 2liq_ligand_2_28.mol2 | 2liq | 0.666667 | -5.75 | C(O)[C@@H]1CC[C@@H](NC(=O)C)CO1 | 12 |
| 3d6q_ligand_2_2.mol2 | 3d6q | 0.626866 | -5.53 | C([C@@H]1OC[C@@H]([C@H]1O)O)[NH+]1CCCCC1 | 14 |
| 3d6o_ligand_2_2.mol2 | 3d6o | 0.626866 | -5.51 | C1CC[NH+](CC1)C[C@@H]1OC[C@@H]([C@H]1O)O | 14 |
| 3dz5_ligand_4_10.mol2 | 3dz5 | 0.621212 | -6.67 | C([C@H]1OC[C@@H]([C@@H]1O)O)[N@H+](CC)C | 12 |
| 3dz6_ligand_4_45.mol2 | 3dz6 | 0.621212 | -6.61 | CC[N@H+](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 12 |
| 3dz4_ligand_4_10.mol2 | 3dz4 | 0.621212 | -6.60 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[N@@H+](C)CC | 12 |
| 1i72_ligand_4_10.mol2 | 1i72 | 0.621212 | -6.58 | CC[N@H+](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 12 |
109 ,
11
