ID: ALA2229404
Chembl Id: CHEMBL2229404
PubChem CID: 136224249
Max Phase: Preclinical
Molecular Formula: C6H11FN4O2
Molecular Weight: 190.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1CCCF
Standard InChI: InChI=1S/C6H11FN4O2/c7-2-1-4-10-5-3-8-6(10)9-11(12)13/h1-5H2,(H,8,9)
Standard InChI Key: NWRZWUQIRAPKGM-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: 190.18 | Molecular Weight (Monoisotopic): 190.0866 | AlogP: -0.20 | #Rotatable Bonds: 4 |
| 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: -0.54 | CX LogD: -0.54 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.49 | Np Likeness Score: -0.98 |
| 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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