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ID: ALA2407129
Max Phase: Preclinical
Molecular Formula: C19H23N3O2
Molecular Weight: 325.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccc(C(=O)Nc2cccc(NCCCC)n2)cc1
Standard InChI: InChI=1S/C19H23N3O2/c1-3-5-13-20-17-7-6-8-18(21-17)22-19(23)15-9-11-16(12-10-15)24-14-4-2/h4,6-12H,2-3,5,13-14H2,1H3,(H2,20,21,22,23)
Standard InChI Key: TZWDNLWDKGAPSI-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 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: 325.41 | Molecular Weight (Monoisotopic): 325.1790 | AlogP: 4.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.29 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.23 |
References
| 1. Yi B, Long S, González-Cestari TF, Henderson BJ, Pavlovicz RE, Werbovetz K, Li C, McKay DB.. (2013) Discovery of benzamide analogs as negative allosteric modulators of human neuronal nicotinic receptors: pharmacophore modeling and structure-activity relationship studies., 21 (15): [PMID:23757208] [10.1016/j.bmc.2013.03.082] |
Source
Source(1):