| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1204036
Max Phase: Preclinical
Molecular Formula: C20H24ClNO2S
Molecular Weight: 341.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
Standard InChI: InChI=1S/C20H23NO2S.ClH/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;1H/t17-,18-;/m1./s1
Standard InChI Key: BOSWYWAWQMNQAG-JAXOOIEVSA-N
Associated Targets(non-human)
Vesicular acetylcholine transporter 105 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. Efange SM, Khare AB, von Hohenberg K, Mach RH, Parsons SM, Tu Z.. (2010) Synthesis and in vitro biological evaluation of carbonyl group-containing inhibitors of vesicular acetylcholine transporter., 53 (7): [PMID:20218624] [10.1021/jm9017916] |
Source
Source(1):