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ID: ALA2272689
Max Phase: Preclinical
Molecular Formula: C10H10ClN3O2
Molecular Weight: 239.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCN(Cc2ccc(Cl)nc2)C1=O
Standard InChI: InChI=1S/C10H10ClN3O2/c11-8-2-1-7(5-13-8)6-14-4-3-12-9(15)10(14)16/h1-2,5H,3-4,6H2,(H,12,15)
Standard InChI Key: HVZQSNUGEHHPNR-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis gossypii 526 Activities
Nicotinic acetylcholine receptor alpha 5 subunit 134 Activities
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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: 239.66 | Molecular Weight (Monoisotopic): 239.0462 | AlogP: 0.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 0.82 | CX LogP: -0.05 | CX LogD: -0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -1.25 |
References
| 1. Samaritoni JG, Demeter DA, Gifford JM, Watson GB, Kempe MS, Bruce TJ.. (2003) Dihydropiperazine neonicotinoid compounds. Synthesis and insecticidal activity., 51 (10): [PMID:12720388] [10.1021/jf021185r] |
Source
Source(1):