ID: ALA2229406
Chembl Id: CHEMBL2229406
PubChem CID: 136224251
Max Phase: Preclinical
Molecular Formula: C5H9FN4O2
Molecular Weight: 176.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1CCF
Standard InChI: InChI=1S/C5H9FN4O2/c6-1-3-9-4-2-7-5(9)8-10(11)12/h1-4H2,(H,7,8)
Standard InChI Key: OASYSNTUYUMIPG-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: 176.15 | Molecular Weight (Monoisotopic): 176.0710 | AlogP: -0.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.60 | CX LogD: -0.60 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.46 | Np Likeness Score: -0.94 |
| 1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S.. (2009) Neonicotinoid substituents forming a water bridge at the nicotinic acetylcholine receptor., 57 (6): [PMID:19253973] [10.1021/jf803985r] |
| 2. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
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