ID: ALA271569
Chembl Id: CHEMBL271569
PubChem CID: 598783
Max Phase: Preclinical
Molecular Formula: C12H12INO
Molecular Weight: 186.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccc(-c2ccc(O)cc2)cc1.[I-]
Standard InChI: InChI=1S/C12H11NO.HI/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10;/h2-9H,1H3;1H
Standard InChI Key: WPMPYSRTMXENDC-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: 186.23 | Molecular Weight (Monoisotopic): 186.0913 | AlogP: 1.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.87 | CX Basic pKa: ┄ | CX LogP: -1.84 | CX LogD: -1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: 0.31 |
| 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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