Common name
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
IUPAC name
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILES
O(C)c1cc2c(cc1)C3N(CCC(=O)C3)CC2
Common name
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
IUPAC name
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
SMILES
O(C)c1cc2c(cc1)C3N(CCC(=O)C3)CC2
INCHI
InChI=1S/C14H17NO2/c1-17-12-2-3-13-10(8-12)4-6-15-7-5-11(16)9-14(13)15/h2-3,8,14H,4-7,9H2,1H3/t14-/m0/s1
FORMULA
C14H17NO2
Common name
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
IUPAC name
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
Molecular weight
231.290
clogP
2.461
clogS
-3.012
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
29.54
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01329 | Tetrabenazine |
|
Adrenergic Uptake Inhibitors; Nervous System; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Treatment of hyperkinetic movement disorders like chorea in Huntington's disease, hemiballismus, senile chorea, Tourette syndrome and other tic disorders, and tardive dyskinesia . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zyi_ligand_1_1.mol2 | 4zyi | 0.655462 | -6.40 | C1c2c(ccc(c2)OC)CNC1=O | 13 |
| 4zyf_ligand_1_6.mol2 | 4zyf | 0.655462 | -6.30 | O(C)c1cc2c(CNC(=O)C2)cc1 | 13 |
| 4zyi_ligand_2_0.mol2 | 4zyi | 0.642276 | -6.36 | C1c2c(cc(c(c2)OC)O)CNC1=O | 14 |
| 4zyf_ligand_2_30.mol2 | 4zyf | 0.642276 | -6.25 | Oc1c(OC)cc2c(CNC(=O)C2)c1 | 14 |
| 4zyc_ligand_2_33.mol2 | 4zyc | 0.634146 | -6.42 | C(C)Oc1cc2c(CNC(=O)C2)cc1 | 14 |
| 4djh_ligand.mol2 | 4djh | 0.631579 | -11.01 | C1[NH2+][C@H](Cc2ccc(O)cc12)C(=O)N[C@@H](C(C)C)C[N@H+]1C[C@H](C)[C@](CC1)(C)c1cc(O)ccc1 | 35 |
119 ,
12
