| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1204210
Max Phase: Preclinical
Molecular Formula: C23H31Cl2IN2O
Molecular Weight: 476.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
Standard InChI: InChI=1S/C23H29IN2O.2ClH/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19;;/h1-8,15,20,22-23,27H,9-14,16-17H2;2*1H/t22-,23-;;/m1../s1
Standard InChI Key: GUAHBLYHKWROPG-TVLOEWINSA-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: 476.40 | Molecular Weight (Monoisotopic): 476.1325 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.71 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.97 | CX LogP: 4.45 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.77 |
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):