| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3219578
Max Phase: Preclinical
Molecular Formula: C14H18ClN3
Molecular Weight: 263.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C/C(=N\Nc1ccccc1Cl)C2
Standard InChI: InChI=1S/C14H18ClN3/c1-18-11-6-7-12(18)9-10(8-11)16-17-14-5-3-2-4-13(14)15/h2-5,11-12,17H,6-9H2,1H3/b16-10-/t11-,12+/m1/s1
Standard InChI Key: YCMFBQUCLYQVCJ-IPYCGELISA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Associated Targets(non-human)
Acetylcholine-binding protein 240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 263.77 | Molecular Weight (Monoisotopic): 263.1189 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.63 | 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: 3.42 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.89 |
References
| 1. de Kloe GE, Kool J, val Elk R, van Muijlwijk-Koezen JE, Smit AB, Lingeman H, Irth H, Niellsen WMA, de Esch JP.. (2011) Online parallel fragment screening and rapid hit exploration for nicotinic acetylcholine receptors., 2 (7): [10.1039/C1MD00031D] |
Source
Source(1):