| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1204050
Max Phase: Preclinical
Molecular Formula: C18H26ClNO3
Molecular Weight: 303.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1.Cl
Standard InChI: InChI=1S/C18H25NO3.ClH/c1-2-22-18(21)13-7-9-19(10-8-13)16-11-14-5-3-4-6-15(14)12-17(16)20;/h3-6,13,16-17,20H,2,7-12H2,1H3;1H/t16-,17-;/m1./s1
Standard InChI Key: TUMKJRQSNBOBEZ-GBNZRNLASA-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: 303.40 | Molecular Weight (Monoisotopic): 303.1834 | AlogP: 1.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 2.25 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: 0.08 |
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):