| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272095
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2)Oc2ccccc21
Standard InChI: InChI=1S/C21H21NO3/c23-21-18-5-1-2-6-19(18)25-20(21)15-16-7-9-17(10-8-16)24-14-13-22-11-3-4-12-22/h1-2,5-10,15H,3-4,11-14H2/b20-15-
Standard InChI Key: ZKQXQSZQKROBLG-HKWRFOASSA-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: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.77 | 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: 8.95 | CX LogP: 3.47 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.82 |
References
| 1. Sui G, Li T, Zhang B, Wang R, Hao H, Zhou W.. (2021) Recent advances on synthesis and biological activities of aurones., 29 [PMID:33271454] [10.1016/j.bmc.2020.115895] |
Source
Source(1):