| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230088
Max Phase: Preclinical
Molecular Formula: C20H22F3NO4
Molecular Weight: 397.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Oc1ccc(OCCCCOc2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C20H22F3NO4/c1-24(2)19(25)28-18-11-9-17(10-12-18)27-14-4-3-13-26-16-7-5-15(6-8-16)20(21,22)23/h5-12H,3-4,13-14H2,1-2H3
Standard InChI Key: FMPQHCUPAFMHBP-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: 397.39 | Molecular Weight (Monoisotopic): 397.1501 | AlogP: 5.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -0.81 |
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):