| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4461511
Max Phase: Preclinical
Molecular Formula: C20H24N2
Molecular Weight: 292.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C
Standard InChI: InChI=1S/C20H24N2/c1-13-8-9-14-12-17(13)19(22-20(14,2)3)16-10-11-21-18-7-5-4-6-15(16)18/h4-8,10-11,14,17,19,22H,9,12H2,1-3H3/t14-,17-,19-/m1/s1
Standard InChI Key: HQDLJJQZMYAAPU-LSBZLQRGSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 292.43 | Molecular Weight (Monoisotopic): 292.1939 | AlogP: 4.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 3.89 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: 0.64 |
References
| 1. Arias HR, Ortells MO, Feuerbach D, Burgos V, Paz C.. (2019) Alkaloids Purified from Aristotelia chilensis Inhibit the Human α3β4 Nicotinic Acetylcholine Receptor with Higher Potencies Compared with the Human α4β2 and α7 Subtypes., 82 (7): [PMID:31276409] [10.1021/acs.jnatprod.9b00314] |
Source
Source(1):