| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2079665
Max Phase: Preclinical
Molecular Formula: C18H27NO
Molecular Weight: 273.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H]1CCCC[C@H]1CN1CCC(c2ccccc2)CC1
Standard InChI: InChI=1S/C18H27NO/c20-18-9-5-4-8-17(18)14-19-12-10-16(11-13-19)15-6-2-1-3-7-15/h1-3,6-7,16-18,20H,4-5,8-14H2/t17-,18+/m0/s1
Standard InChI Key: RXFQMDZDBCAQHP-ZWKOTPCHSA-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: 273.42 | Molecular Weight (Monoisotopic): 273.2093 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.93 | CX LogP: 3.23 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.15 |
References
| 1. Rogers GA, Parsons SM, Anderson DC, Nilsson LM, Bahr BA, Kornreich WD, Kaufman R, Jacobs RS, Kirtman B.. (1989) Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogues of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol)., 32 (6): [PMID:2724295] [10.1021/jm00126a013] |
Source
Source(1):