| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209504
Max Phase: Preclinical
Molecular Formula: C7H16ClNO2
Molecular Weight: 146.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC[N+](C)(C)C.[Cl-]
Standard InChI: InChI=1S/C7H16NO2.ClH/c1-8(2,3)6-5-7(9)10-4;/h5-6H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: OIQYAVAXOMFABX-UHFFFAOYSA-M
Associated Targets(non-human)
Choline transporter 45 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: 146.21 | Molecular Weight (Monoisotopic): 146.1176 | AlogP: 0.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -4.11 | CX LogD: -4.11 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.42 | Np Likeness Score: 0.57 |
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):