| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1204044
Max Phase: Preclinical
Molecular Formula: C20H25ClN2O2S
Molecular Weight: 356.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3cccs3)CC1)C2
Standard InChI: InChI=1S/C20H24N2O2S.ClH/c21-16-4-1-3-14-11-17(18(23)12-15(14)16)22-8-6-13(7-9-22)20(24)19-5-2-10-25-19;/h1-5,10,13,17-18,23H,6-9,11-12,21H2;1H/t17-,18-;/m1./s1
Standard InChI Key: IJRBKEFCCMRBTN-JAXOOIEVSA-N
Associated Targets(non-human)
Vesicular acetylcholine transporter 105 Activities
Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 356.49 | Molecular Weight (Monoisotopic): 356.1558 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 2.58 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.13 |
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):