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ID: ALA3093704
Max Phase: Preclinical
Molecular Formula: C18H22N2O3
Molecular Weight: 314.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1OC
Standard InChI: InChI=1S/C18H22N2O3/c1-22-16-5-3-13(8-17(16)23-2)4-6-18(21)20-11-14-7-15(12-20)10-19-9-14/h3,5,8,14-15,19H,7,9-12H2,1-2H3/t14-,15+
Standard InChI Key: KWBOXUIOOWSAPA-GASCZTMLSA-N
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: 314.39 | Molecular Weight (Monoisotopic): 314.1630 | AlogP: 1.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 1.11 | CX LogD: -1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.35 |
References
| 1. Eibl C, Munoz L, Tomassoli I, Stokes C, Papke RL, Gündisch D.. (2013) The 3,7-diazabicyclo[3.3.1]nonane scaffold for subtype selective nicotinic acetylcholine receptor ligands. Part 2: carboxamide derivatives with different spacer motifs., 21 (23): [PMID:24145137] [10.1016/j.bmc.2013.09.060] |
