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ID: ALA2230094
Max Phase: Preclinical
Molecular Formula: C18H20N2O6
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)Oc1cccc(OCCCCOc2ccccc2[N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H20N2O6/c1-19-18(21)26-15-8-6-7-14(13-15)24-11-4-5-12-25-17-10-3-2-9-16(17)20(22)23/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,19,21)
Standard InChI Key: JESWYQLJPQPZFZ-UHFFFAOYSA-N
Associated Targets(non-human)
Lipaphis erysimi 85 Activities
Acetylcholinesterase 135 Activities
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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: 360.37 | Molecular Weight (Monoisotopic): 360.1321 | AlogP: 3.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.96 |
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):