ID: ALA316976
Chembl Id: CHEMBL316976
PubChem CID: 44335201
Max Phase: Preclinical
Molecular Formula: C10H15FNO+
Molecular Weight: 184.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(CCO)c1ccc(F)cc1
Standard InChI: InChI=1S/C10H15FNO/c1-12(2,7-8-13)10-5-3-9(11)4-6-10/h3-6,13H,7-8H2,1-2H3/q+1
Standard InChI Key: GWVXEQBIKFHHJK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 184.23 | Molecular Weight (Monoisotopic): 184.1132 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.95 | CX Basic pKa: ┄ | CX LogP: -2.51 | CX LogD: -2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: 0.00 |
| 1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD.. (2004) Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter., 14 (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020] |
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