| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282524
Max Phase: Preclinical
Molecular Formula: C18H14IN2+
Molecular Weight: 385.23
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2cc[n+](-c3ccc(I)cc3)cc21
Standard InChI: InChI=1S/C18H14IN2/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14/h2-12H,1H3/q+1
Standard InChI Key: PFXJDWFVKKAJGD-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 385.23 | Molecular Weight (Monoisotopic): 385.0196 | AlogP: 4.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 8.81 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.34 | Np Likeness Score: -0.46 |
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):