ID: ALA271522
Chembl Id: CHEMBL271522
PubChem CID: 44457434
Max Phase: Preclinical
Molecular Formula: C13H14INO
Molecular Weight: 200.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2cc[n+](C)cc2)ccc1O.[I-]
Standard InChI: InChI=1S/C13H13NO.HI/c1-10-9-12(3-4-13(10)15)11-5-7-14(2)8-6-11;/h3-9H,1-2H3;1H
Standard InChI Key: XCDBGAMQIXVXMT-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: 200.26 | Molecular Weight (Monoisotopic): 200.1070 | AlogP: 2.19 | #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: 10.23 | CX Basic pKa: ┄ | CX LogP: -1.33 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.27 |
| 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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