| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1209508
Max Phase: Preclinical
Molecular Formula: C20H28ClNO3
Molecular Weight: 330.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C#CCC[N+]23CCC(CC2)CC3)cc(OC)c1OC.[Cl-]
Standard InChI: InChI=1S/C20H28NO3.ClH/c1-22-18-14-17(15-19(23-2)20(18)24-3)6-4-5-10-21-11-7-16(8-12-21)9-13-21;/h14-16H,5,7-13H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: UFFDHQZJJRFSSE-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: 330.45 | Molecular Weight (Monoisotopic): 330.2064 | AlogP: 3.08 | #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: -1.29 | CX LogD: -1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 0.21 |
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):