| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230100
Max Phase: Preclinical
Molecular Formula: C17H16F3NO4
Molecular Weight: 355.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)Oc1cccc(OCCOc2ccc(C(F)(F)F)cc2)c1
Standard InChI: InChI=1S/C17H16F3NO4/c1-21-16(22)25-15-4-2-3-14(11-15)24-10-9-23-13-7-5-12(6-8-13)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,22)
Standard InChI Key: XULUNAIUNYYIBQ-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 135 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 355.31 | Molecular Weight (Monoisotopic): 355.1031 | AlogP: 3.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.91 |
References
| 1. Ma HJ, Xie RL, Zhao QF, Mei XD, Ning J.. (2010) Synthesis and insecticidal activity of novel carbamate derivatives as potential dual-binding site acetylcholinesterase inhibitors., 58 (24): [PMID:21114293] [10.1021/jf1032284] |
Source
Source(1):