| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860699
Max Phase: Preclinical
Molecular Formula: C20H28N2O3
Molecular Weight: 344.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1CC(O)(C#N)C(CC(C)C)CN1CC2
Standard InChI: InChI=1S/C20H28N2O3/c1-13(2)7-15-11-22-6-5-14-8-18(24-3)19(25-4)9-16(14)17(22)10-20(15,23)12-21/h8-9,13,15,17,23H,5-7,10-11H2,1-4H3
Standard InChI Key: DGLPXLLFZLJOLW-UHFFFAOYSA-N
Associated Targets(non-human)
Synaptic vesicular amine transporter 631 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 344.46 | Molecular Weight (Monoisotopic): 344.2100 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 7.20 | CX LogP: 2.44 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: 0.72 |
References
| 1. Yang Y, Yu D, Zhu X, Du G, Wang W, Zou F, Wang H, Zhang R, Ye L, Tian J.. (2021) Synthesis and analysis of dihydrotetrabenazine derivatives as novel vesicular monoamine transporter 2 inhibitors., 224 [PMID:34329999] [10.1016/j.ejmech.2021.113718] |
Source
Source(1):