ID: ALA3628499
Chembl Id: CHEMBL3628499
PubChem CID: 122193500
Max Phase: Preclinical
Molecular Formula: C16H16FN3
Molecular Weight: 269.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
Standard InChI: InChI=1S/C16H16FN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19H,6,9-10H2
Standard InChI Key: OHKBIDDJISYEHL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 269.32 | Molecular Weight (Monoisotopic): 269.1328 | AlogP: 2.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 2.13 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.00 |
| 1. Deligia F, Deiana V, Gotti C, Lazzari P, Bottazzi ME, Pucci L, Fasoli F, Ragusa G, Pinna GA, Murineddu G.. (2015) Design of novel 3,6-diazabicyclo[3.1.1]heptane derivatives with potent and selective affinities for α4β2 neuronal nicotinic acetylcholine receptors., 103 [PMID:26383127] [10.1016/j.ejmech.2015.09.006] |
Source(1):
