| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269148
Max Phase: Preclinical
Molecular Formula: C18H15Br2N2+
Molecular Weight: 419.14
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c3ccccc31)CC[N+](c1ccc(Br)cc1Br)=C2
Standard InChI: InChI=1S/C18H15Br2N2/c1-21-16-5-3-2-4-13(16)14-8-9-22(11-18(14)21)17-7-6-12(19)10-15(17)20/h2-7,10-11H,8-9H2,1H3/q+1
Standard InChI Key: NSOFLDDEIGBZAU-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 419.14 | Molecular Weight (Monoisotopic): 416.9596 | AlogP: 5.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 7.94 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: 0.15 |
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):