| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209506
Max Phase: Preclinical
Molecular Formula: C16H24ClNO3
Molecular Weight: 278.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C#CCC[N+](C)(C)C)cc(OC)c1OC.[Cl-]
Standard InChI: InChI=1S/C16H24NO3.ClH/c1-17(2,3)10-8-7-9-13-11-14(18-4)16(20-6)15(12-13)19-5;/h11-12H,8,10H2,1-6H3;1H/q+1;/p-1
Standard InChI Key: BRSXZUAURSNAKG-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: 278.37 | Molecular Weight (Monoisotopic): 278.1751 | AlogP: 2.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.96 | CX LogD: -1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 0.31 |
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):