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ID: ALA3676978
Max Phase: Preclinical
Molecular Formula: C18H18F2N2O2
Molecular Weight: 332.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(-c2cc(F)cc(F)c2)co1)N1CC2CNCC(C2)C1
Standard InChI: InChI=1S/C18H18F2N2O2/c19-15-2-13(3-16(20)5-15)14-4-17(24-10-14)18(23)22-8-11-1-12(9-22)7-21-6-11/h2-5,10-12,21H,1,6-9H2
Standard InChI Key: JZWRXPNWWNVQBO-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: 332.35 | Molecular Weight (Monoisotopic): 332.1336 | AlogP: 2.91 | #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: 10.26 | CX LogP: 1.90 | CX LogD: -0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -0.74 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):