ID: ALA271567
Chembl Id: CHEMBL271567
PubChem CID: 24799448
Max Phase: Preclinical
Molecular Formula: C13H11F3IN
Molecular Weight: 238.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccc(-c2cccc(C(F)(F)F)c2)cc1.[I-]
Standard InChI: InChI=1S/C13H11F3N.HI/c1-17-7-5-10(6-8-17)11-3-2-4-12(9-11)13(14,15)16;/h2-9H,1H3;1H/q+1;/p-1
Standard InChI Key: VKTYUVJCTHDQQU-UHFFFAOYSA-M
| 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: 238.23 | Molecular Weight (Monoisotopic): 238.0838 | AlogP: 3.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.88 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.66 | CX LogD: -0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -0.92 |
| 1. Wimalasena DS, Perera RP, Heyen BJ, Balasooriya IS, Wimalasena K.. (2008) Vesicular monoamine transporter substrate/inhibitor activity of MPTP/MPP+ derivatives: a structure-activity study., 51 (4): [PMID:18220329] [10.1021/jm070875p] |
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