| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 23 | No |
Popular Name: TETRABENAZINE TETRABENAZINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1026016-84-1 , 58-46-8 , 718635-93-9 , [58-46-8]
(3S,11bS)-3-Isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one
1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one
1,3,4,6,7,11b-Hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one
1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-Benzo[a]quinolizin-2-one
2-Oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine
2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11-beta-hexahydro-2H-benzoquinolizine
2-Oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11.beta.-hexahydro-2H-benzoquinolizine
2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-
2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-
2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)- (9CI)
2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-
2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-
3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
3-Isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one
5-21-13-00178 (Beilstein Handbook Reference)
58-46-8; C11168; Tetrabenazine
58-46-8; D08575; Nitoman (TN); Tetrabenazine (JAN/INN); Xenazine (TN)
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
Nitoman, Xenazine, Tetrabenazine
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.86 | 9.32 | -50.72 | 1 | 4 | 1 | 40 | 318.437 | 4 | ↓ |
| Mid Mid (pH 6-8) | 2.86 | 7.18 | -8.67 | 0 | 4 | 0 | 39 | 317.429 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.61e-01 g/l | DrugBank-approved |
| Purity | 97% | Fluorochem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| VMAT2-1-E | Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| VMAT2_BOVIN | Q27963 | Synaptic Vesicular Amine Transporter, Bovin | 4 | 0.51 | Binding ≤ 1μM |
| VMAT2_RAT | Q01827 | Synaptic Vesicular Amine Transporter, Rat | 13 | 0.48 | Binding ≤ 1μM |
| VMAT2_BOVIN | Q27963 | Synaptic Vesicular Amine Transporter, Bovin | 4 | 0.51 | Binding ≤ 10μM |
| VMAT2_RAT | Q01827 | Synaptic Vesicular Amine Transporter, Rat | 13 | 0.48 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine Neurotransmitter Release Cycle | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Norepinephrine Neurotransmitter Release Cycle | |
| Serotonin Neurotransmitter Release Cycle |
