ID: ALA495101
Chembl Id: CHEMBL495101
PubChem CID: 135909951
Max Phase: Preclinical
Molecular Formula: C7H9ClN2O
Molecular Weight: 137.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccc(/C=N/O)cc1.[Cl-]
Standard InChI: InChI=1S/C7H8N2O.ClH/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H
Standard InChI Key: UJHFWIZEBFVUAF-UHFFFAOYSA-N
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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: 137.16 | Molecular Weight (Monoisotopic): 137.0709 | AlogP: 0.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.81 | CX Basic pKa: 1.61 | CX LogP: -3.47 | CX LogD: -3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.26 | Np Likeness Score: -0.41 |
| 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] |
| 2. Jeong HC, Park NJ, Chae CH, Musilek K, Kassa J, Kuca K, Jung YS.. (2009) Fluorinated pyridinium oximes as potential reactivators for acetylcholinesterases inhibited by paraoxon organophosphorus agent., 17 (17): [PMID:19665386] [10.1016/j.bmc.2009.07.043] |
| 3. Kalisiak J, Ralph EC, Zhang J, Cashman JR.. (2011) Amidine-oximes: reactivators for organophosphate exposure., 54 (9): [PMID:21438612] [10.1021/jm200054r] |
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