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ID: ALA3676957
Max Phase: Preclinical
Molecular Formula: C12H13F3N2O2
Molecular Weight: 274.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(C(F)(F)F)co1)N1CC2CNCC2C1
Standard InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-10(19-6-9)11(18)17-4-7-2-16-3-8(7)5-17/h1,6-8,16H,2-5H2
Standard InChI Key: PVKAPLHLUKVNLF-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-4 subunit 1265 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-4 subunit 85 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 274.24 | Molecular Weight (Monoisotopic): 274.0929 | AlogP: 1.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.17 | CX LogP: 0.40 | CX LogD: -2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -0.92 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):