| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270788
Max Phase: Preclinical
Molecular Formula: C19H17N2O+
Molecular Weight: 289.36
Associated Items:
Representations
Canonical SMILES: COc1ccc(-[n+]2ccc3c4ccccc4n(C)c3c2)cc1
Standard InChI: InChI=1S/C19H17N2O/c1-20-18-6-4-3-5-16(18)17-11-12-21(13-19(17)20)14-7-9-15(22-2)10-8-14/h3-13H,1-2H3/q+1
Standard InChI Key: NMBBYUYGEOQGLX-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Butyrylcholinesterase 7174 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: | 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: 289.36 | Molecular Weight (Monoisotopic): 289.1335 | AlogP: 3.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.10 |
References
| 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):