ID: ALA515879
Chembl Id: CHEMBL515879
PubChem CID: 135986095
Max Phase: Preclinical
Molecular Formula: C14H15Cl2FN4O3
Molecular Weight: 306.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)c(F)c2)cc1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C14H13FN4O3.2ClH/c15-13-8-19(6-3-12(13)7-17-21)10-22-9-18-4-1-11(2-5-18)14(16)20;;/h1-8H,9-10H2,(H-,16,20);2*1H
Standard InChI Key: YUDSAXMQTOEKBB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 306.30 | Molecular Weight (Monoisotopic): 306.1117 | AlogP: -0.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.06 | CX Basic pKa: ┄ | CX LogP: -7.66 | CX LogD: -8.63 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: -0.58 |
| 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] |
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