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ID: ALA1570477
Max Phase: Preclinical
Molecular Formula: C13H20INO2
Molecular Weight: 222.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C[N+](C)(C)CC2.[I-]
Standard InChI: InChI=1S/C13H20NO2.HI/c1-14(2)6-5-10-7-12(15-3)13(16-4)8-11(10)9-14;/h7-8H,5-6,9H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: OKNIQGQXESCYTQ-UHFFFAOYSA-M
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 222.31 | Molecular Weight (Monoisotopic): 222.1489 | AlogP: 1.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.52 | CX LogD: -2.52 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: 0.72 |
References
| 1. PubChem BioAssay data set, |
| 2. Crestey F, Jensen AA, Soerensen C, Magnus CB, Andreasen JT, Peters GHJ, Kristensen JL.. (2018) Dual Nicotinic Acetylcholine Receptor α4β2 Antagonists/α7 Agonists: Synthesis, Docking Studies, and Pharmacological Evaluation of Tetrahydroisoquinolines and Tetrahydroisoquinolinium Salts., 61 (4): [PMID:29384668] [10.1021/acs.jmedchem.7b01895] |
