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ID: ALA3676947
Max Phase: Preclinical
Molecular Formula: C17H16F2N2O2
Molecular Weight: 318.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(-c2cc(F)cc(F)c2)co1)N1CC2CNCC2C1
Standard InChI: InChI=1S/C17H16F2N2O2/c18-14-1-10(2-15(19)4-14)11-3-16(23-9-11)17(22)21-7-12-5-20-6-13(12)8-21/h1-4,9,12-13,20H,5-8H2
Standard InChI Key: VQARKUIJPANZHP-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: 318.32 | Molecular Weight (Monoisotopic): 318.1180 | AlogP: 2.52 | #Rotatable Bonds: 2 |
| 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: 1.45 | CX LogD: -1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -0.79 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):