| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270498
Max Phase: Preclinical
Molecular Formula: C17H19NO3
Molecular Weight: 285.34
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1
Standard InChI: InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12-,16-,17+/m0/s1
Standard InChI Key: HATSAIPBKRRCME-AFAVFJNCSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
Molecule Features
| Natural Product: Yes | 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: 285.34 | Molecular Weight (Monoisotopic): 285.1365 | AlogP: 2.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.93 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 1.74 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 2.42 |
References
| 1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R.. (2020) Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations., 208 [PMID:32949964] [10.1016/j.ejmech.2020.112792] |
Source
Source(1):