ID: ALA3746799
Chembl Id: CHEMBL3746799
PubChem CID: 122553340
Max Phase: Preclinical
Molecular Formula: C17H19N5
Molecular Weight: 293.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cc2cc(-c3cn(C4CN5CCC4CC5)nn3)ccc2[nH]1
Standard InChI: InChI=1S/C17H19N5/c1-2-15-14(3-6-18-15)9-13(1)16-10-22(20-19-16)17-11-21-7-4-12(17)5-8-21/h1-3,6,9-10,12,17-18H,4-5,7-8,11H2
Standard InChI Key: FBFVECUFQXIPMF-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: 293.37 | Molecular Weight (Monoisotopic): 293.1640 | AlogP: 2.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.74 | 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: 9.17 | CX LogP: 2.53 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.87 |
| 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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