ID: ALA462846
Chembl Id: CHEMBL462846
PubChem CID: 44589967
Max Phase: Preclinical
Molecular Formula: C10H12ClN3
Molecular Weight: 209.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(N2CC3CC(C2)N3)cn1
Standard InChI: InChI=1S/C10H12ClN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2
Standard InChI Key: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 209.68 | Molecular Weight (Monoisotopic): 209.0720 | AlogP: 1.29 | #Rotatable Bonds: 1 |
| 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: 1.16 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: -1.02 |
| 1. Murineddu G, Murruzzu C, Curzu MM, Chelucci G, Gotti C, Gaimarri A, Legnani L, Toma L, Pinna GA.. (2008) Synthesis of 3,6-diazabicyclo[3.1.1]heptanes as novel ligands for neuronal nicotinic acetylcholine receptors., 18 (23): [PMID:18938077] [10.1016/j.bmcl.2008.10.002] |
| 2. 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] |
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