| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209580
Max Phase: Preclinical
Molecular Formula: C8H11N
Molecular Weight: 121.18
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2,4,6-Trimethylpyridinium
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(C)nc(C)c1
Standard InChI: InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
Standard InChI Key: BWZVCCNYKMEVEX-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: 121.18 | Molecular Weight (Monoisotopic): 121.0891 | AlogP: 2.01 | #Rotatable Bonds: 0 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.31 | CX LogP: 1.53 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.51 | Np Likeness Score: -0.84 |
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] |
Source
Source(1):