| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230091
Max Phase: Preclinical
Molecular Formula: C19H23NO5
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)Oc1cccc(OCCCCOc2ccccc2OC)c1
Standard InChI: InChI=1S/C19H23NO5/c1-20-19(21)25-16-9-7-8-15(14-16)23-12-5-6-13-24-18-11-4-3-10-17(18)22-2/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,20,21)
Standard InChI Key: HZXUNADIWQPTCG-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: 345.40 | Molecular Weight (Monoisotopic): 345.1576 | AlogP: 3.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.45 |
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):