| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1204310
Max Phase: Preclinical
Molecular Formula: C16H26Cl2N2O
Molecular Weight: 260.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O[C@@H]1CCNC[C@H]1N1CCC(c2ccccc2)CC1
Standard InChI: InChI=1S/C16H24N2O.2ClH/c19-16-6-9-17-12-15(16)18-10-7-14(8-11-18)13-4-2-1-3-5-13;;/h1-5,14-17,19H,6-12H2;2*1H/t15-,16-;;/m1../s1
Standard InChI Key: ATFBEUWZLDFSDW-UWGSCQAASA-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: 260.38 | Molecular Weight (Monoisotopic): 260.1889 | AlogP: 1.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.50 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.35 | CX LogP: 1.41 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 0.32 |
References
| 1. Efange SM, Khare A, Parsons SM, Bau R, Metzenthin T.. (1993) Nonsymmetrical bipiperidyls as inhibitors of vesicular acetylcholine storage., 36 (8): [PMID:8478910] [10.1021/jm00060a005] |
Source
Source(1):