Responsive image

Common name

(3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

IUPAC name

(3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

SMILES

O(C)c1cc2c(cc1)C3N(CC(C(=O)C3)C)CC2

Common name

(3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

IUPAC name

(3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

SMILES

O(C)c1cc2c(cc1)C3N(CC(C(=O)C3)C)CC2

INCHI

InChI=1S/C15H19NO2/c1-10-9-16-6-5-11-7-12(18-2)3-4-13(11)14(16)8-15(10)17/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-,14-/m0/s1

FORMULA

C15H19NO2

Responsive image

Common name

(3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

IUPAC name

(3S,11bS)-9-methoxy-3-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one





Molecular weight

245.317

clogP

2.533

clogS

-3.167

Frequency

0.0003





HBond Acceptor

3

HBond Donor

0

Total Polar
Surface Area

29.54

Number of Rings

3

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01329 Tetrabenazine Responsive image 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