| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209577
Max Phase: Preclinical
Molecular Formula: C20H30ClNO3
Molecular Weight: 332.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl-]
Standard InChI: InChI=1S/C20H30NO3.ClH/c1-5-21(12-8-6-9-13-21)14-10-7-11-17-15-18(22-2)20(24-4)19(16-17)23-3;/h15-16H,5-6,8-10,12-14H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: YWEMSYHJSTWDHU-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: 332.46 | Molecular Weight (Monoisotopic): 332.2220 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| 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: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 0.13 |
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):