| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA516229
Max Phase: Preclinical
Molecular Formula: C14H14Cl2F2N4O3
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)c(F)c2)cc1F.[Cl-].[Cl-]
Standard InChI: InChI=1S/C14H12F2N4O3.2ClH/c15-13-7-19(3-1-11(13)5-17-21)9-23-10-20-4-2-12(6-18-22)14(16)8-20;;/h1-8H,9-10H2;2*1H
Standard InChI Key: RCMGJIDMMMLUJL-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 8 Activities
Acetylcholinesterase 1035 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 324.29 | Molecular Weight (Monoisotopic): 324.1023 | AlogP: 0.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.17 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.75 | CX Basic pKa: | CX LogP: -6.64 | CX LogD: -8.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: -0.25 |
References
| 1. Jeong HC, Kang NS, Park NJ, Yum EK, Jung YS.. (2009) Reactivation potency of fluorinated pyridinium oximes for acetylcholinesterases inhibited by paraoxon organophosphorus agent., 19 (4): [PMID:19124241] [10.1016/j.bmcl.2008.12.070] |
Source
Source(1):