| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209648
Max Phase: Preclinical
Molecular Formula: C7H13N
Molecular Weight: 111.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1-Azoniabicyclo[2.2.2]Octane
Synonyms from Alternative Forms(1):
Canonical SMILES: C1CN2CCC1CC2
Standard InChI: InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
Standard InChI Key: SBYHFKPVCBCYGV-UHFFFAOYSA-N
Associated Targets(non-human)
Choline transporter 45 Activities
Molecule Features
| Natural Product: Yes | 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: 111.19 | Molecular Weight (Monoisotopic): 111.1048 | AlogP: 1.10 | #Rotatable Bonds: 0 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.90 | CX LogP: 0.85 | CX LogD: -2.35 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.45 | Np Likeness Score: 0.18 |
References
| 1. Geldenhuys WJ, Allen DD, Lockman PR.. (2010) 3-D-QSAR and docking studies on the neuronal choline transporter., 20 (16): [PMID:20637607] [10.1016/j.bmcl.2010.06.090] |
| 2. PubChem BioAssay data set, |
Source
Source(2):