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ID: ALA494278
Max Phase: Preclinical
Molecular Formula: C14H10ClN5OS
Molecular Weight: 331.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)c1cnccn1
Standard InChI: InChI=1S/C14H10ClN5OS/c15-12-2-1-10(7-18-12)9-20-5-6-22-14(20)19-13(21)11-8-16-3-4-17-11/h1-8H,9H2/b19-14-
Standard InChI Key: JZVDFKIEMGFAIS-RGEXLXHISA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor subunit alpha-4 14 Activities
Mus musculus 284745 Activities
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Musca domestica 713 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: 331.79 | Molecular Weight (Monoisotopic): 331.0295 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.43 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -2.35 |
References
| 1. Tomizawa M, Kagabu S, Ohno I, Durkin KA, Casida JE.. (2008) Potency and selectivity of trifluoroacetylimino and pyrazinoylimino nicotinic insecticides and their fit at a unique binding site niche., 51 (14): [PMID:18570364] [10.1021/jm800191a] |
Source
Source(1):