| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1089205
Max Phase: Preclinical
Molecular Formula: C20H23NO2S
Molecular Weight: 341.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
Standard InChI: InChI=1S/C20H23NO2S/c22-18-13-16-5-2-1-4-15(16)12-17(18)21-9-7-14(8-10-21)20(23)19-6-3-11-24-19/h1-6,11,14,17-18,22H,7-10,12-13H2/t17-,18-/m1/s1
Standard InChI Key: PHYRNGCRKRQFNH-QZTJIDSGSA-N
Associated Targets(Human)
Vesicular acetylcholine transporter 269 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 341.48 | Molecular Weight (Monoisotopic): 341.1449 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.14 | CX LogP: 3.41 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.32 |
References
| 1. Li J, Zhang X, Zhang Z, Padakanti PK, Jin H, Cui J, Li A, Zeng D, Rath NP, Flores H, Perlmutter JS, Parsons SM, Tu Z.. (2013) Heteroaromatic and aniline derivatives of piperidines as potent ligands for vesicular acetylcholine transporter., 56 (15): [PMID:23802889] [10.1021/jm400664x] |
Source
Source(1):