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ID: ALA2272692
Max Phase: Preclinical
Molecular Formula: C11H13ClN6OS
Molecular Weight: 312.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=S)N/N=C1/NCCN(Cc2ccc(Cl)nc2)C1=O
Standard InChI: InChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20)
Standard InChI Key: OASMCRWETNVZGJ-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: 312.79 | Molecular Weight (Monoisotopic): 312.0560 | AlogP: -0.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 0.83 | CX LogP: 0.04 | CX LogD: 0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: -1.75 |
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):