| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209579
Max Phase: Preclinical
Molecular Formula: C26H42ClNO3
Molecular Weight: 416.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl-]
Standard InChI: InChI=1S/C26H42NO3.ClH/c1-5-6-7-8-9-12-17-27(18-13-10-14-19-27)20-15-11-16-23-21-24(28-2)26(30-4)25(22-23)29-3;/h21-22H,5-10,12-15,17-20H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: MZSZJIOEQKANCY-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: 416.63 | Molecular Weight (Monoisotopic): 416.3159 | AlogP: 5.82 | #Rotatable Bonds: 12 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: 0.19 |
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):