ID: ALA406268
Chembl Id: CHEMBL406268
PubChem CID: 44457432
Max Phase: Preclinical
Molecular Formula: C13H14INO
Molecular Weight: 200.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc[n+](C)cc2)cc1.[I-]
Standard InChI: InChI=1S/C13H14NO.HI/c1-14-9-7-12(8-10-14)11-3-5-13(15-2)6-4-11;/h3-10H,1-2H3;1H/q+1;/p-1
Standard InChI Key: XCSJNIUVNDYGJE-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: 200.26 | Molecular Weight (Monoisotopic): 200.1070 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 13.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -1.70 | CX LogD: -1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: -0.15 |
| 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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