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ID: ALA2441604
Max Phase: Preclinical
Molecular Formula: C19H21N3
Molecular Weight: 291.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
Standard InChI: InChI=1S/C19H21N3/c20-16-6-3-13(4-7-16)10-18-14-5-8-17(11-14)22-19(18)15-2-1-9-21-12-15/h1-4,6-7,9,12,14,17-18H,5,8,10-11,20H2/t14-,17+,18?/m1/s1
Standard InChI Key: OSXVPYQOIYICJC-NAVMLSPISA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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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: 291.40 | Molecular Weight (Monoisotopic): 291.1735 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: 0.17 |
References
| 1. Rosse G.. (2013) Anabaseine analogues as modulators of nicotinic acetylcholine receptor., 4 (10): [PMID:24900582] [10.1021/ml400278r] |
Source
Source(1):