ID: ALA3746181
Chembl Id: CHEMBL3746181
PubChem CID: 89943651
Max Phase: Preclinical
Molecular Formula: C16H19FN4O
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2cc(C3(F)CN4CCC3CC4)nn2)cc1
Standard InChI: InChI=1S/C16H19FN4O/c1-22-14-4-2-13(3-5-14)21-10-15(18-19-21)16(17)11-20-8-6-12(16)7-9-20/h2-5,10,12H,6-9,11H2,1H3
Standard InChI Key: SFWDCQZDRHCTBX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.35 | Molecular Weight (Monoisotopic): 302.1543 | AlogP: 2.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 2.33 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.92 |
| 1. Ouach A, Pin F, Bertrand E, Vercouillie J, Gulhan Z, Mothes C, Deloye JB, Guilloteau D, Suzenet F, Chalon S, Routier S.. (2016) Design of α7 nicotinic acetylcholine receptor ligands using the (het)Aryl-1,2,3-triazole core: Synthesis, in vitro evaluation and SAR studies., 107 [PMID:26580980] [10.1016/j.ejmech.2015.11.001] |
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