| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA334809
Max Phase: Preclinical
Molecular Formula: C9H16INO
Molecular Weight: 154.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1=CC[N+](C)(C)CC1.[I-]
Standard InChI: InChI=1S/C9H16NO.HI/c1-8(11)9-4-6-10(2,3)7-5-9;/h4H,5-7H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: LKJAZPPERYANQL-UHFFFAOYSA-M
Associated Targets(non-human)
Acetylcholine receptor protein delta chain 49 Activities
Neuronal acetylcholine receptor 756 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 154.23 | Molecular Weight (Monoisotopic): 154.1226 | AlogP: 0.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.56 | CX LogD: -3.56 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.51 | Np Likeness Score: 1.05 |
References
| 1. Holladay MW, Dart MJ, Lynch JK.. (1997) Neuronal nicotinic acetylcholine receptors as targets for drug discovery., 40 (26): [PMID:9435889] [10.1021/jm970377o] |
Source
Source(1):